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

• ChemBase ID: 136324
• Molecular Formular: C15H15NaO5S
• Molecular Mass: 330.33137
• Monoisotopic Mass: 330.05378886
• SMILES: CC(C)(c1ccc(cc1)O)c1ccc(cc1)OS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CC(c1ccc(cc1)O)(c1ccc(cc1)OS(=O)(=O)[O-])C.[Na+]
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate
• IUPAC Traditional name: sodium 4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl sulfate
• Synonyms: Bisphenol A sulfate sodium salt

Database IDs

• CAS Number: 847696-37-1
• MDL Number: MFCD18632580
• PubChem SID: 162230594
• PubChem CID: 71309728

CALCULATED PROPERTIES

• Acid pKa: -1.7943933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1932571
• LogD (pH = 7.4): 1.1923598
• Log P: 3.569662
• Molar Refractivity: 88.1452 cm^3
• Polarizability: 31.171438 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 37-41-43-62
• Safety Statements: 26-36/37/39-46
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H319-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Mol. Weight: mol wt 308.36 by atom % calculation
• Empirical Formula (Hill Notation): C15H16O5S

DETAILS

Sigma Aldrich - 724246

Other Notes
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Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.