CAS 847696-37-1|Bisphenol A sulfate sodium salt|sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate|sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate

Molecular Formula

C₁₅H₁₅NaO₅S

Molecular Mass

330.33137

Exact Mass

330.05378886

InChI

InChI=1S/C15H16O5S.Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19;/h3-10,16H,1-2H3,(H,17,18,19);/q;+1/p-1

InChIKey

IENSPWAUWOIJJS-UHFFFAOYSA-M

Canonic Smiles

CC(c1ccc(cc1)O)(c1ccc(cc1)OS(=O)(=O)[O-])C.[Na+]

Isomeric Smiles

CC(C)(c1ccc(cc1)O)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]

JChem

Acid pKa

-1.7943933

H Acceptors

H Donor

LogD (pH = 5.5)

1.1932571

LogD (pH = 7.4)

1.1923598

Log P

3.569662

Molar Refractivity

88.1452

Polarizability

31.171438

Polar Surface Area

86.66

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

Bisphenol A sulfate sodium salt

IUPAC Traditional name

sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate

IUPAC name

sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate

MDL Number

CAS Number

PubChem SID

PubChem CID

GHS Pictograms

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

MSDS Link

Download link

GHS Hazard statements

H317-H319-H335-H361

German water hazard class

Safety Statements

26-36/37/39-46

European Hazard Symbols

Harmful (Xn)

Risk Statements

37-41-43-62

GHS Precautionary statements

P261-P280-P305+P351+P338

GHS Signal Word

Warning

Product Information

Purity

95% (CP)

Empirical Formula (Hill Notation)

C15H16O5S

Mol. Weight

mol wt 308.36 by atom % calculation

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Sigma Aldrich

724246

Other Notes
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Packaging
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