2-cyano-3-fluorobenzene-1-sulfonamide

• ChemBase ID: 274929
• Molecular Formular: C7H5FN2O2S
• Molecular Mass: 200.1902032
• Monoisotopic Mass: 200.00557663
• SMILES: S(=O)(=O)(c1c(C#N)c(F)ccc1)N
• Canonical SMILES: N#Cc1c(F)cccc1S(=O)(=O)N
• InChI: InChI=1S/C7H5FN2O2S/c8-6-2-1-3-7(5(6)4-9)13(10,11)12/h1-3H,(H2,10,11,12)
• InChIKey: DXCVGMHEKUUZCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-cyano-3-fluorobenzenesulfonamide
• Synonyms: 2-cyano-3-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12142517
• PubChem SID: 164330839
• PubChem CID: 20505205

CALCULATED PROPERTIES

• Acid pKa: 8.728871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5778476
• LogD (pH = 7.4): 0.56048787
• Log P: 0.5780747
• Molar Refractivity: 44.1539 cm^3
• Polarizability: 17.270096 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%