3-methyl-4-trifluoromethanesulfonamidobenzoic acid

• ChemBase ID: 285306
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(C(F)(F)F)Nc1c(cc(C(=O)O)cc1)C
• Canonical SMILES: Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO4S/c1-5-4-6(8(14)15)2-3-7(5)13-18(16,17)9(10,11)12/h2-4,13H,1H3,(H,14,15)
• InChIKey: QCUGSHQDVCSGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-trifluoromethanesulfonamidobenzoic acid
• IUPAC Traditional name: 3-methyl-4-trifluoromethanesulfonamidobenzoic acid
• Synonyms: 3-methyl-4-(trifluoromethane)sulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD11550613
• PubChem SID: 180670837
• PubChem CID: 43172803

CALCULATED PROPERTIES

• Acid pKa: 2.813027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37564948
• LogD (pH = 7.4): -1.3475839
• Log P: 2.6258
• Molar Refractivity: 55.489 cm^3
• Polarizability: 21.319902 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.966

Product Information

• Purity: 95%