5-methanesulfonyl-2-methylbenzoic acid

• ChemBase ID: 235653
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)C
• Canonical SMILES: OC(=O)c1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: KRVIUQHVAZLPNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methylbenzoic acid
• IUPAC Traditional name: 5-methanesulfonyl-2-methylbenzoic acid
• Synonyms: 2-methyl-5-(methylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD06340094
• PubChem SID: 164291563
• PubChem CID: 2125341

CALCULATED PROPERTIES

• Acid pKa: 3.6529427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85970044
• LogD (pH = 7.4): -2.3392646
• Log P: 0.98455864
• Molar Refractivity: 52.359 cm^3
• Polarizability: 20.47238 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%