4-(2-hydroxyethanesulfonyl)benzoic acid

• ChemBase ID: 266163
• Molecular Formular: C9H10O5S
• Molecular Mass: 230.2377
• Monoisotopic Mass: 230.02489442
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)CCO
• Canonical SMILES: OCCS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10O5S/c10-5-6-15(13,14)8-3-1-7(2-4-8)9(11)12/h1-4,10H,5-6H2,(H,11,12)
• InChIKey: TVRGHZKBZMVMKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethanesulfonyl)benzoic acid
• IUPAC Traditional name: 4-(2-hydroxyethanesulfonyl)benzoic acid
• Synonyms: 4-[(2-hydroxyethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD11179735
• PubChem SID: 164322073
• PubChem CID: 14365570

CALCULATED PROPERTIES

• Acid pKa: 3.5421271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0179148
• LogD (pH = 7.4): -3.4291468
• Log P: -0.06677553
• Molar Refractivity: 53.1135 cm^3
• Polarizability: 21.225294 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%