Success!

Failed to copy.

4,4'-Sulfonyldiphenol
80-09-1 | DTXSID3022409

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3022409'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C12H10O4S

Average Mass: 250.27 g/mol

Monoisotopic Mass: 250.029980 g/mol

Structural Identifiers

IUPAC Name: 4,4'-Sulfonyldiphenol

SMILES: OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1

InChI String: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H

InChIKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID3022409 (accessed April 26, 2018), 4,4'-Sulfonyldiphenol

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.21 (5)

-

1.65

-

-0.103 to 1.83

-

Water Solubility

-

1.22e-02 (4)

-

8.85e-03

-

2.73e-03 to 2.83e-02

mol/L

Density

-

1.45 (2)

-

1.45

-

1.43 to 1.46

g/cm^3

Flash Point

-

251 (2)

-

251

-

242 to 259

°C

Melting Point

245 (9)

199 (4)

248

193

241 to 248

162 to 248

°C

Boiling Point

-

401 (5)

-

396

-

327 to 505

°C

Surface Tension

-

60.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.22e-07 (4)

-

1.52e-09

-

7.80e-11 to 4.84e-07

mmHg

LogKoa: Octanol-Air

-

8.98 (1)

- - - - -

Henry's Law

-

3.59e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

63.3 (1)

- - - -

cm^3

Molar Volume

-

175 (1)

- - - -

cm^3

Polarizability

-

25.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.21 (5)

1.65

-0.103 to 1.83

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.65

Not Available

Not Available

NICEATM

8.85e-01

Not Available

Available

ACD/Labs Consensus

1.81

Not Available

Not Available

ACD/Labs

1.83

Not Available

Not Available

OPERA

-0.103

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.22e-02 (4)

8.85e-03

2.73e-03 to 2.83e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.41e-02 mol/L

Not Available

Not Available

NICEATM

2.83e-02 mol/L

Not Available

Available

OPERA

3.64e-03 mol/L

OPERA Model Report

Available

TEST

2.73e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.45 (2)

1.45

1.43 to 1.46

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.43 g/cm^3

Not Available

Not Available

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

251 (2)

251

242 to 259

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

259 °C

Not Available

Not Available

TEST

242 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

245 (9)

248

241 to 248

Predicted

199 (4)

193

162 to 248

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

241 °C

Jean-Claude Bradley Open Melting Point Dataset

248 °C

Biosynth

245 °C

Merck Millipore

245 °C

SynQuest

248 °C

SynQuest

248 °C

Alfa Aesar

248 °C

Alfa Aesar

248 °C

PhysPropNCCT

241 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

176 °C

Not Available

Not Available

NICEATM

209 °C

Not Available

Available

TEST

162 °C

TEST Report

Not Available

OPERA

248 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

401 (5)

396

327 to 505

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

423 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

ACD/Labs

505 °C

Not Available

Not Available

TEST

352 °C

TEST Report

Not Available

OPERA

396 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

60.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.22e-07 (4)

1.52e-09

7.80e-11 to 4.84e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.94e-09 mmHg

Not Available

Available

ACD/Labs

7.80e-11 mmHg

Not Available

Not Available

TEST

4.84e-07 mmHg

TEST Report

Not Available

OPERA

9.27e-11 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.59e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.59e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

63.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

175 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

175 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

349 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.43e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

15.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.06e-01 (1)

- - - -

days

Bioconcentration Factor

-

261 (3)

-

8.38

-

3.17 to 771

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

349 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

349 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.43e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.43e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

15.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

15.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.06e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.06e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

261 (3)

8.38

3.17 to 771

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

771

Not Available

Available

TEST

8.38

TEST Report

Not Available

OPERA

3.17

OPERA Model Report

Available

Found 33 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4,4'-Sulfonyldiphenol
Phenol, 4,4'-sulfonylbis-
80-09-1 Active CAS-RN
4-06-00-05809 Beilstein Registry Number
Phenol, 4,4'-sulfonylbis-
1,1'-Sulfonylbis[4-hydroxybenzene]
4-(4-Hydroxyphenylsulfonyl)phenol
4,4'-Bisphenol S
4,4'-Dihydroxydiphenyl sulfone
4,4'-sulfonildifenol
4,4'-Sulfonylbis[phenol]
4,4'-Sulfonylbisphenol
4,4'-sulphonyldiphenol
4-Hydroxyphenyl sulfone
Bis(4-hydroxyphenyl) sulfone
Bis(p-hydroxyphenyl) sulfone
Bisphenol S
BISPHENOL SULFONE
Diphone A
Diphone C
Diphone D
NSC 683541
NSC 8712
p,p'-Dihydroxydiphenyl sulfone
Phenol, 4,4'-sulfonyldi-
Bis(p-hydroxyphenyl)sulfone
BRN 2052954
EINECS 201-250-5
1,1'-Sulfonylbis(4-hydroxybenzene)
UNII-3OX4RR782R FDA Registry Number
DHDPhS
280144-23-2 Deleted CAS-RN
98388-00-2 Deleted CAS-RN
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1345th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

9.00e-07

6.53e-05

Ages 12-19

4.55e-07

3.44e-05

Ages 20-65

4.32e-07

4.29e-05

Ages 65+

4.39e-07

3.34e-05

BMI > 30

4.26e-07

2.55e-05

BMI < 30

5.28e-07

3.31e-05

Repro. Age Females

3.25e-07

2.62e-05

Females

3.73e-07

4.02e-05

Males

5.47e-07

4.41e-05

Total

4.26e-07

2.74e-05

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Imgnotfound