1,1,1-trifluoropropane-2-sulfonamide

• ChemBase ID: 249114
• Molecular Formular: C3H6F3NO2S
• Molecular Mass: 177.1454496
• Monoisotopic Mass: 177.0071341
• SMILES: S(=O)(=O)(C(C(F)(F)F)C)N
• Canonical SMILES: CC(S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C3H6F3NO2S/c1-2(3(4,5)6)10(7,8)9/h2H,1H3,(H2,7,8,9)
• InChIKey: FAPBNZGKHKTHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305024
• PubChem CID: 71758664

CALCULATED PROPERTIES

• Acid pKa: 6.7755485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12097974
• LogD (pH = 7.4): -0.40607485
• Log P: 0.14080018
• Molar Refractivity: 28.1834 cm^3
• Polarizability: 11.476668 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.392

Product Information

• Purity: 95%