3-cyano-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 53678
• Molecular Formular: C7H5FN2O2S
• Molecular Mass: 200.1902032
• Monoisotopic Mass: 200.00557663
• SMILES: c1(cc(c(cc1)F)C#N)S(=O)(=O)N
• Canonical SMILES: N#Cc1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C7H5FN2O2S/c8-7-2-1-6(13(10,11)12)3-5(7)4-9/h1-3H,(H2,10,11,12)
• InChIKey: HVKUPIBRYPDOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-cyano-4-fluorobenzenesulfonamide
• Synonyms: 3-Cyano-4-fluorobenzenesulfonamide; 3-cyano-4-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16705414
• PubChem SID: 162058441
• PubChem CID: 25139897

CALCULATED PROPERTIES

• Acid pKa: 9.594097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57804376
• LogD (pH = 7.4): 0.5756225
• Log P: 0.5780747
• Molar Refractivity: 44.1539 cm^3
• Polarizability: 17.266113 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C; 150-153°C
• Hydrophobicity(logP): 0.539

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%; 97%