2-chloro-5-methanesulfonylbenzoic acid

• ChemBase ID: 78261
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1ccc(c(c1)C(=O)O)Cl)C
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: SKWDIXBVQATQSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-chloro-5-methanesulfonylbenzoic acid
• Synonyms: 2-chloro-5-(methylsulfonyl)benzoic acid; 1-Carboxy-2-chloro-5-(methylsulphonyl)benzene; 2-Chloro-5-(methylsulphonyl)benzoic acid

Database IDs

• CAS Number: 89938-62-5
• MDL Number: MFCD02711523
• PubChem SID: 162043046
• PubChem CID: 2329132

CALCULATED PROPERTIES

• Acid pKa: 2.7676325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5936992
• LogD (pH = 7.4): -2.4213128
• Log P: 1.075182
• Molar Refractivity: 52.1226 cm^3
• Polarizability: 20.70068 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.8

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%