2-[(benzenesulfonyl)methyl]benzoic acid

• ChemBase ID: 272474
• Molecular Formular: C14H12O4S
• Molecular Mass: 276.30768
• Monoisotopic Mass: 276.04562986
• SMILES: S(=O)(=O)(Cc1c(C(=O)O)cccc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H12O4S/c15-14(16)13-9-5-4-6-11(13)10-19(17,18)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
• InChIKey: AVZRMILCNUTXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfonyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(benzenesulfonyl)methyl]benzoic acid
• Synonyms: 2-[(benzenesulfonyl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD00958025
• PubChem SID: 164328384
• PubChem CID: 4641388

CALCULATED PROPERTIES

• Acid pKa: 3.7828984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6290851
• LogD (pH = 7.4): -0.92235315
• Log P: 2.3477995
• Molar Refractivity: 71.8474 cm^3
• Polarizability: 28.235909 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%