4-amino-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide

• ChemBase ID: 117687
• Molecular Formular: C8H9F3N2O2S
• Molecular Mass: 254.2294696
• Monoisotopic Mass: 254.0336832
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1ccc(N)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C8H9F3N2O2S/c9-8(10,11)5-13-16(14,15)7-3-1-6(12)2-4-7/h1-4,13H,5,12H2
• InChIKey: CSMJYCQMIGKRQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2,2,2-trifluoroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• Synonyms: 4-amino-N-(2,2,2-trifluoroethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07323956
• PubChem SID: 162089843
• PubChem CID: 4962703

CALCULATED PROPERTIES

• Acid pKa: 9.409311
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9289255
• LogD (pH = 7.4): 0.92537534
• Log P: 0.9291229
• Molar Refractivity: 53.2631 cm^3
• Polarizability: 19.984482 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 130°C
• Partition Coefficient: 1.09176
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%; 95+%