2-methanesulfonamido-5-methylbenzoic acid

• ChemBase ID: 256416
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)C
• InChI: InChI=1S/C9H11NO4S/c1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: IAVAVGYTZPNJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamido-5-methylbenzoic acid
• IUPAC Traditional name: 2-methanesulfonamido-5-methylbenzoic acid
• Synonyms: 5-methyl-2-[(methylsulfonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09945630
• PubChem SID: 164312326
• PubChem CID: 24706169

CALCULATED PROPERTIES

• Acid pKa: 3.5409229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4342389
• LogD (pH = 7.4): -2.8287845
• Log P: 0.5173893
• Molar Refractivity: 55.0386 cm^3
• Polarizability: 21.663683 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 2.047

Product Information

• Purity: 95%