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

• ChemBase ID: 95052
• Molecular Formular: C7H7F3N2O3S
• Molecular Mass: 256.2022896
• Monoisotopic Mass: 256.01294775
• SMILES: S(=O)(=O)(c1cc(ccc1N)OC(F)(F)F)N
• Canonical SMILES: Nc1ccc(cc1S(=O)(=O)N)OC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O3S/c8-7(9,10)15-4-1-2-5(11)6(3-4)16(12,13)14/h1-3H,11H2,(H2,12,13,14)
• InChIKey: NSRXPJZQNYNQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08741370
• PubChem SID: 162081703
• PubChem CID: 26985444

CALCULATED PROPERTIES

• Acid pKa: 10.254752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1814218
• LogD (pH = 7.4): 1.1809247
• Log P: 1.1814622
• Molar Refractivity: 45.9866 cm^3
• Polarizability: 18.995535 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true