2-phenylmethanesulfonylbenzoic acid

• ChemBase ID: 311906
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
• InChIKey: GMVRFXQEJYYRMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylmethanesulfonylbenzoic acid
• IUPAC Traditional name: 2-phenylmethanesulfonylbenzoic acid
• Synonyms: 2-(benzylsulfonyl)benzoic acid

Database IDs

• CAS Number: 13536-21-5
• MDL Number: MFCD02625844

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6946328
• LogD (pH = 7.4): -1.1704925
• Log P: 2.3477995
• Molar Refractivity: 71.8474 cm^3
• Polarizability: 28.23986 Å^3
• Polar Surface Area: 71.44 Å^2