1,1-difluoro-N-methylmethanesulfonamide

• ChemBase ID: 256710
• Molecular Formular: C2H5F2NO2S
• Molecular Mass: 145.1284064
• Monoisotopic Mass: 145.00090585
• SMILES: S(=O)(=O)(C(F)F)NC
• Canonical SMILES: CNS(=O)(=O)C(F)F
• InChI: InChI=1S/C2H5F2NO2S/c1-5-8(6,7)2(3)4/h2,5H,1H3
• InChIKey: RGTUKHBIFAVALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-N-methylmethanesulfonamide
• IUPAC Traditional name: 1,1-difluoro-N-methylmethanesulfonamide
• Synonyms: 1,1-difluoro-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD11099449
• PubChem SID: 164312620
• PubChem CID: 28606919

CALCULATED PROPERTIES

• Acid pKa: 8.661803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28672284
• LogD (pH = 7.4): 0.26654944
• Log P: 0.2869878
• Molar Refractivity: 23.3652 cm^3
• Polarizability: 9.719007 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.078

Product Information

• Purity: 95%