2-methyl-4-trifluoromethanesulfonamidobenzoic acid

• ChemBase ID: 285530
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(C(F)(F)F)Nc1cc(c(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1C)NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c1-5-4-6(2-3-7(5)8(14)15)13-18(16,17)9(10,11)12/h2-4,13H,1H3,(H,14,15)
• InChIKey: UXCVGAQJHVRLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-trifluoromethanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-methyl-4-trifluoromethanesulfonamidobenzoic acid
• Synonyms: 2-methyl-4-(trifluoromethane)sulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD16540759
• PubChem SID: 180671061
• PubChem CID: 61826210

CALCULATED PROPERTIES

• Acid pKa: 2.5688994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25735113
• LogD (pH = 7.4): -1.4264802
• Log P: 2.6258
• Molar Refractivity: 55.489 cm^3
• Polarizability: 21.320538 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.226

Product Information

• Purity: 95%