N-(4-cyano-2-fluorophenyl)methanesulfonamide

• ChemBase ID: 796079
• Molecular Formular: C8H7FN2O2S
• Molecular Mass: 214.2167832
• Monoisotopic Mass: 214.02122669
• SMILES: CS(=O)(=O)Nc1c(cc(cc1)C#N)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)NS(=O)(=O)C
• InChI: InChI=1S/C8H7FN2O2S/c1-14(12,13)11-8-3-2-6(5-10)4-7(8)9/h2-4,11H,1H3
• InChIKey: KULWFZPVQBHQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyano-2-fluorophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-cyano-2-fluorophenyl)methanesulfonamide
• Synonyms: N-(4-cyano-2-fluorophenyl)methanesulfonamide

Database IDs

• CAS Number: 401909-16-8

CALCULATED PROPERTIES

• Acid pKa: 6.8788967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32946667
• LogD (pH = 7.4): -0.15084152
• Log P: 0.34518313
• Molar Refractivity: 48.6792 cm^3
• Polarizability: 19.106802 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%