4-chloro-3-methanesulfonylbenzoic acid

• ChemBase ID: 235645
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: ZWBQTUAUWSDCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 4-chloro-3-methanesulfonylbenzoic acid
• Synonyms: 4-chloro-3-(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 51522-07-7
• MDL Number: MFCD06342742
• PubChem SID: 164291555
• PubChem CID: 182670

CALCULATED PROPERTIES

• Acid pKa: 3.8167534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61083424
• LogD (pH = 7.4): -2.1794267
• Log P: 1.075182
• Molar Refractivity: 52.1226 cm^3
• Polarizability: 20.706114 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%