4,4,4-trifluorobutane-1-sulfonamide

• ChemBase ID: 244955
• Molecular Formular: C4H8F3NO2S
• Molecular Mass: 191.1720296
• Monoisotopic Mass: 191.02278416
• SMILES: S(=O)(=O)(N)CCCC(F)(F)F
• Canonical SMILES: FC(CCCS(=O)(=O)N)(F)F
• InChI: InChI=1S/C4H8F3NO2S/c5-4(6,7)2-1-3-11(8,9)10/h1-3H2,(H2,8,9,10)
• InChIKey: ZIAVJFAEJPKNJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutane-1-sulfonamide
• IUPAC Traditional name: 4,4,4-trifluorobutane-1-sulfonamide
• Synonyms: 4,4,4-trifluorobutane-1-sulfonamide

Database IDs

• MDL Number: MFCD23144017
• PubChem SID: 164300865
• PubChem CID: 22725686

CALCULATED PROPERTIES

• Acid pKa: 11.668864
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.131
• LogD (pH = 7.4): 0.13097955
• Log P: 0.13100027
• Molar Refractivity: 32.8476 cm^3
• Polarizability: 13.211387 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%