3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 276655
• Molecular Formular: C9H8FN3O2S
• Molecular Mass: 241.2421232
• Monoisotopic Mass: 241.03212573
• SMILES: S(=O)(=O)(c1cc(c(n2nccc2)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1n1cccn1)S(=O)(=O)N
• InChI: InChI=1S/C9H8FN3O2S/c10-8-6-7(16(11,14)15)2-3-9(8)13-5-1-4-12-13/h1-6H,(H2,11,14,15)
• InChIKey: YYJUFVHNCUWKJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: 3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19382260
• PubChem SID: 164332565
• PubChem CID: 54594288

CALCULATED PROPERTIES

• Acid pKa: 9.926024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8077289
• LogD (pH = 7.4): 0.8066523
• Log P: 0.807797
• Molar Refractivity: 56.794 cm^3
• Polarizability: 22.437548 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.058

Product Information

• Purity: 95%