2-[(2-chlorophenyl)methanesulfonyl]benzoic acid

• ChemBase ID: 56022
• Molecular Formular: C14H11ClO4S
• Molecular Mass: 310.75274
• Monoisotopic Mass: 310.00665751
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CS(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H11ClO4S/c15-12-7-3-1-5-10(12)9-20(18,19)13-8-4-2-6-11(13)14(16)17/h1-8H,9H2,(H,16,17)
• InChIKey: JWIMQEORJZAZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methanesulfonyl]benzoic acid
• IUPAC Traditional name: 2-[(2-chlorophenyl)methanesulfonyl]benzoic acid
• Synonyms: 2-[(2-Chlorobenzyl)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD09905255
• PubChem SID: 162060785
• PubChem CID: 20983893

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.09064467
• LogD (pH = 7.4): -0.56645
• Log P: 2.9518442
• Molar Refractivity: 76.6522 cm^3
• Polarizability: 30.152542 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.28666
• H Acceptors: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false