(2-cyano-4-fluorophenyl)methanesulfonamide

• ChemBase ID: 282308
• Molecular Formular: C8H7FN2O2S
• Molecular Mass: 214.2167832
• Monoisotopic Mass: 214.02122669
• SMILES: S(=O)(=O)(Cc1c(C#N)cc(cc1)F)N
• Canonical SMILES: N#Cc1cc(F)ccc1CS(=O)(=O)N
• InChI: InChI=1S/C8H7FN2O2S/c9-8-2-1-6(5-14(11,12)13)7(3-8)4-10/h1-3H,5H2,(H2,11,12,13)
• InChIKey: ICDZDMBUQKYZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977188
• PubChem SID: 180667839
• PubChem CID: 50989790

CALCULATED PROPERTIES

• Acid pKa: 10.322177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34020516
• LogD (pH = 7.4): 0.33975098
• Log P: 0.34021094
• Molar Refractivity: 48.7413 cm^3
• Polarizability: 19.10849 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.01

Product Information

• Purity: 95%