1,1,1-trifluoro-N-methylpropane-2-sulfonamide

• ChemBase ID: 249115
• Molecular Formular: C4H8F3NO2S
• Molecular Mass: 191.1720296
• Monoisotopic Mass: 191.02278416
• SMILES: S(=O)(=O)(C(C(F)(F)F)C)NC
• Canonical SMILES: CNS(=O)(=O)C(C(F)(F)F)C
• InChI: InChI=1S/C4H8F3NO2S/c1-3(4(5,6)7)11(9,10)8-2/h3,8H,1-2H3
• InChIKey: GXYUZIFWFCHRSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-methylpropane-2-sulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-methylpropane-2-sulfonamide
• Synonyms: 1,1,1-trifluoro-N-methylpropane-2-sulfonamide

Database IDs

• PubChem SID: 164305025
• PubChem CID: 71758665

CALCULATED PROPERTIES

• Acid pKa: 6.9773607
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3518891
• LogD (pH = 7.4): -0.08307835
• Log P: 0.36447623
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 13.211829 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.234

Product Information

• Purity: 95%