difluoromethanesulfonamide

• ChemBase ID: 256801
• Molecular Formular: CH3F2NO2S
• Molecular Mass: 131.1018264
• Monoisotopic Mass: 130.98525578
• SMILES: S(=O)(=O)(C(F)F)N
• Canonical SMILES: FC(S(=O)(=O)N)F
• InChI: InChI=1S/CH3F2NO2S/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)
• InChIKey: CWKHJADKQVHTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: difluoromethanesulfonamide
• IUPAC Traditional name: difluoromethanesulfonamide
• Synonyms: 1,1-difluoromethanesulfonamide; Difluoromethanesulfonamide

Database IDs

• CAS Number: 50585-74-5
• MDL Number: MFCD11099483
• PubChem SID: 164312711
• PubChem CID: 21893429

CALCULATED PROPERTIES

• Acid pKa: 8.487588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.062916055
• LogD (pH = 7.4): 0.03321929
• Log P: 0.063311756
• Molar Refractivity: 18.4685 cm^3
• Polarizability: 7.9970574 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.548

Product Information

• Purity: 95%; 95+%