2-amino-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95051
• Molecular Formular: C7H7F3N2O2S
• Molecular Mass: 240.2028896
• Monoisotopic Mass: 240.01803313
• SMILES: S(=O)(=O)(c1c(ccc(c1)C(F)(F)F)N)N
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2S/c8-7(9,10)4-1-2-5(11)6(3-4)15(12,13)14/h1-3H,11H2,(H2,12,13,14)
• InChIKey: DUUMQJFIEARDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 2-Amino-5-(trifluoromethyl)benzenesulphonamide

Database IDs

• MDL Number: MFCD08741369
• PubChem SID: 162081702
• PubChem CID: 11333908

CALCULATED PROPERTIES

• Acid pKa: 10.340662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6281848
• LogD (pH = 7.4): 0.6277582
• Log P: 0.6281991
• Molar Refractivity: 48.89 cm^3
• Polarizability: 18.191755 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true