1-(2-fluorophenyl)-1H-pyrazole-4-sulfonamide

• ChemBase ID: 283109
• Molecular Formular: C9H8FN3O2S
• Molecular Mass: 241.2421232
• Monoisotopic Mass: 241.03212573
• SMILES: S(=O)(=O)(c1cn(nc1)c1c(F)cccc1)N
• Canonical SMILES: Fc1ccccc1n1ncc(c1)S(=O)(=O)N
• InChI: InChI=1S/C9H8FN3O2S/c10-8-3-1-2-4-9(8)13-6-7(5-12-13)16(11,14)15/h1-6H,(H2,11,14,15)
• InChIKey: OTQZEWZAVACEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-1H-pyrazole-4-sulfonamide
• IUPAC Traditional name: 1-(2-fluorophenyl)pyrazole-4-sulfonamide
• Synonyms: 1-(2-fluorophenyl)-1H-pyrazole-4-sulfonamide

Database IDs

• MDL Number: MFCD14658006
• PubChem SID: 180668640
• PubChem CID: 54595619

CALCULATED PROPERTIES

• Acid pKa: 9.121694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8077041
• LogD (pH = 7.4): 0.8005702
• Log P: 0.807797
• Molar Refractivity: 56.794 cm^3
• Polarizability: 22.44486 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%