3-phenylmethanesulfonylbenzoic acid

• ChemBase ID: 272122
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O4S/c15-14(16)12-7-4-8-13(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)
• InChIKey: WLBNVHKERLQFBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylmethanesulfonylbenzoic acid
• IUPAC Traditional name: 3-phenylmethanesulfonylbenzoic acid
• Synonyms: 3-(phenylmethane)sulfonylbenzoic acid

Database IDs

• MDL Number: MFCD12462807
• PubChem SID: 164328032
• PubChem CID: 14872116

CALCULATED PROPERTIES

• Acid pKa: 3.7692924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6159407
• LogD (pH = 7.4): -0.9284163
• Log P: 2.3477995
• Molar Refractivity: 71.8474 cm^3
• Polarizability: 28.23625 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%