2-fluoro-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide

• ChemBase ID: 235418
• Molecular Formular: C9H8FN3O2S
• Molecular Mass: 241.2421232
• Monoisotopic Mass: 241.03212573
• SMILES: S(=O)(=O)(c1c(F)cccc1)Nc1c[nH]nc1
• Canonical SMILES: Fc1ccccc1S(=O)(=O)Nc1c[nH]nc1
• InChI: InChI=1S/C9H8FN3O2S/c10-8-3-1-2-4-9(8)16(14,15)13-7-5-11-12-6-7/h1-6,13H,(H,11,12)
• InChIKey: KMIBJPIYOXRHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-fluoro-N-(1H-pyrazol-4-yl)benzenesulfonamide
• Synonyms: 2-fluoro-N-(1H-pyrazol-4-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12194891
• PubChem SID: 164291328
• PubChem CID: 43532703

CALCULATED PROPERTIES

• Acid pKa: 6.859075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89132094
• LogD (pH = 7.4): 0.40198517
• Log P: 0.90779704
• Molar Refractivity: 56.794 cm^3
• Polarizability: 21.797272 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%