2,2,2-trifluoroethane-1-sulfonamide

• ChemBase ID: 276543
• Molecular Formular: C2H4F3NO2S
• Molecular Mass: 163.1188696
• Monoisotopic Mass: 162.99148403
• SMILES: S(=O)(=O)(CC(F)(F)F)N
• Canonical SMILES: FC(CS(=O)(=O)N)(F)F
• InChI: InChI=1S/C2H4F3NO2S/c3-2(4,5)1-9(6,7)8/h1H2,(H2,6,7,8)
• InChIKey: JATIGRDCWBXQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethane-1-sulfonamide
• IUPAC Traditional name: 2,2,2-trifluoroethanesulfonamide
• Synonyms: 2,2,2-trifluoroethane-1-sulfonamide

Database IDs

• MDL Number: MFCD11043141
• PubChem SID: 164332453
• PubChem CID: 21265546

CALCULATED PROPERTIES

• Acid pKa: 6.4775457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46626687
• LogD (pH = 7.4): -1.1095375
• Log P: -0.42796406
• Molar Refractivity: 23.6408 cm^3
• Polarizability: 9.763266 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.701

Product Information

• Purity: 95%