3,3,3-trifluoropropane-1-sulfonamide

• ChemBase ID: 61418
• Molecular Formular: C3H6F3NO2S
• Molecular Mass: 177.1454496
• Monoisotopic Mass: 177.0071341
• SMILES: C(CC(F)(F)F)S(=O)(=O)N
• Canonical SMILES: FC(CCS(=O)(=O)N)(F)F
• InChI: InChI=1S/C3H6F3NO2S/c4-3(5,6)1-2-10(7,8)9/h1-2H2,(H2,7,8,9)
• InChIKey: DNCVSZHNFQLPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropane-1-sulfonamide
• IUPAC Traditional name: 3,3,3-trifluoropropane-1-sulfonamide
• Synonyms: 2-(Trifluoromethyl)ethane-1-sulphonamide; 3,3,3-Trifluoropropane-1-sulphonamide 95%; 3,3,3-Trifluoropropane-1-sulfonamide

Database IDs

• CAS Number: 1033906-44-3
• MDL Number: MFCD08704575
• PubChem SID: 162027159
• PubChem CID: 45790444

CALCULATED PROPERTIES

• Acid pKa: 10.423545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22849323
• LogD (pH = 7.4): -0.22886425
• Log P: -0.22848849
• Molar Refractivity: 28.0926 cm^3
• Polarizability: 11.47625 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C
• Boiling Point: 89-91°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%