3-[(benzenesulfonyl)methyl]benzoic acid

• ChemBase ID: 259627
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(Cc1cc(C(=O)O)ccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12O4S/c15-14(16)12-6-4-5-11(9-12)10-19(17,18)13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16)
• InChIKey: LLWFJPNVHXHZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(benzenesulfonyl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(benzenesulfonyl)methyl]benzoic acid
• Synonyms: 3-[(benzenesulfonyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD09703249
• PubChem SID: 164315537
• PubChem CID: 15664735

CALCULATED PROPERTIES

• Acid pKa: 4.029028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8661667
• LogD (pH = 7.4): -0.79438436
• Log P: 2.3477995
• Molar Refractivity: 71.8474 cm^3
• Polarizability: 28.23557 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%