N-ethyl-1,1,1-trifluoropropane-2-sulfonamide

• ChemBase ID: 249116
• Molecular Formular: C5H10F3NO2S
• Molecular Mass: 205.1986096
• Monoisotopic Mass: 205.03843423
• SMILES: S(=O)(=O)(C(C(F)(F)F)C)NCC
• Canonical SMILES: CCNS(=O)(=O)C(C(F)(F)F)C
• InChI: InChI=1S/C5H10F3NO2S/c1-3-9-12(10,11)4(2)5(6,7)8/h4,9H,3H2,1-2H3
• InChIKey: JXSJSUXLFLBPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1,1,1-trifluoropropane-2-sulfonamide
• IUPAC Traditional name: N-ethyl-1,1,1-trifluoropropane-2-sulfonamide
• Synonyms: N-ethyl-1,1,1-trifluoropropane-2-sulfonamide

Database IDs

• PubChem SID: 164305026
• PubChem CID: 71758666

CALCULATED PROPERTIES

• Acid pKa: 7.0929093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7115963
• LogD (pH = 7.4): 0.33023962
• Log P: 0.7212842
• Molar Refractivity: 37.8287 cm^3
• Polarizability: 14.963879 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.763

Product Information

• Purity: 95%