4-cyano-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 278768
• Molecular Formular: C7H5FN2O2S
• Molecular Mass: 200.1902032
• Monoisotopic Mass: 200.00557663
• SMILES: S(=O)(=O)(c1c(cc(C#N)cc1)F)N
• Canonical SMILES: N#Cc1ccc(c(c1)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5FN2O2S/c8-6-3-5(4-9)1-2-7(6)13(10,11)12/h1-3H,(H2,10,11,12)
• InChIKey: YBIJTPAZFNXOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-2-fluorobenzenesulfonamide
• Synonyms: 4-cyano-2-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16093753
• PubChem SID: 164334678
• PubChem CID: 54594983

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.577759
• LogD (pH = 7.4): 0.55386096
• Log P: 0.5780747
• Molar Refractivity: 44.1539 cm^3
• Polarizability: 17.266806 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.585756
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.539

Product Information

• Purity: 95%