5-methanesulfonyl-2,3-dimethylbenzoic acid

• ChemBase ID: 244165
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(cc(c1C)C)S(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-6-4-8(15(3,13)14)5-9(7(6)2)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: AKRNQKORJSYLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2,3-dimethylbenzoic acid
• IUPAC Traditional name: 5-methanesulfonyl-2,3-dimethylbenzoic acid
• Synonyms: 5-methanesulfonyl-2,3-dimethylbenzoic acid

Database IDs

• MDL Number: MFCD22628462
• PubChem SID: 164300075
• PubChem CID: 71757434

CALCULATED PROPERTIES

• Acid pKa: 3.6555097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34380028
• LogD (pH = 7.4): -1.8248734
• Log P: 1.49798
• Molar Refractivity: 57.4002 cm^3
• Polarizability: 22.225483 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%