3-methanesulfonyl-4-methylbenzoic acid

• ChemBase ID: 259822
• Molecular Formular: C9H10O4S
• Molecular Mass: 214.2383
• Monoisotopic Mass: 214.0299798
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)C)C
• InChI: InChI=1S/C9H10O4S/c1-6-3-4-7(9(10)11)5-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
• InChIKey: IYIOTRUPYRIVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-4-methylbenzoic acid
• IUPAC Traditional name: 3-methanesulfonyl-4-methylbenzoic acid
• Synonyms: 3-methanesulfonyl-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD10032483
• PubChem SID: 164315732
• PubChem CID: 22597859

CALCULATED PROPERTIES

• Polarizability: 20.472675 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9986517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52621764
• LogD (pH = 7.4): -2.1752841
• Log P: 0.98455864
• Molar Refractivity: 52.359 cm^3

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%