(2,6-difluorophenyl)methanesulfonamide

• ChemBase ID: 241769
• Molecular Formular: C7H7F2NO2S
• Molecular Mass: 207.1977864
• Monoisotopic Mass: 207.01655591
• SMILES: S(=O)(=O)(Cc1c(F)cccc1F)N
• Canonical SMILES: Fc1cccc(c1CS(=O)(=O)N)F
• InChI: InChI=1S/C7H7F2NO2S/c8-6-2-1-3-7(9)5(6)4-13(10,11)12/h1-3H,4H2,(H2,10,11,12)
• InChIKey: XMCMBLABGQFAJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-difluorophenyl)methanesulfonamide
• IUPAC Traditional name: (2,6-difluorophenyl)methanesulfonamide
• Synonyms: (2,6-difluorophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12922857
• PubChem SID: 164297679
• PubChem CID: 54476729

CALCULATED PROPERTIES

• Acid pKa: 9.584886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62678504
• LogD (pH = 7.4): 0.6243121
• Log P: 0.6268167
• Molar Refractivity: 43.2361 cm^3
• Polarizability: 17.070522 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%