sodium 2-oxo-2-phenylethane-1-sulfonate

• ChemBase ID: 258048
• Molecular Formular: C8H7NaO4S
• Molecular Mass: 222.19355
• Monoisotopic Mass: 221.99627399
• SMILES: S(=O)(=O)(CC(=O)c1ccccc1)[O-].[Na+]
• Canonical SMILES: O=C(c1ccccc1)CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H8O4S.Na/c9-8(6-13(10,11)12)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,11,12);/q;+1/p-1
• InChIKey: UEJVLNHEZSOOOG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxo-2-phenylethane-1-sulfonate
• IUPAC Traditional name: sodium 2-oxo-2-phenylethanesulfonate
• Synonyms: sodium 2-oxo-2-phenylethanesulfonate

Database IDs

• MDL Number: MFCD00811966
• PubChem SID: 164313958
• PubChem CID: 23684703

CALCULATED PROPERTIES

• Acid pKa: -1.3170384
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6479666
• LogD (pH = 7.4): -1.6479821
• Log P: 0.72841644
• Molar Refractivity: 45.6829 cm^3
• Polarizability: 18.648054 Å^3
• Polar Surface Area: 74.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -0.211

Product Information

• Purity: 95%