1-(2-fluorophenyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 282733
• Molecular Formular: C9H6ClFN2O2S
• Molecular Mass: 260.6725432
• Monoisotopic Mass: 259.98225434
• SMILES: S(=O)(=O)(c1cn(nc1)c1c(F)cccc1)Cl
• Canonical SMILES: Fc1ccccc1n1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFN2O2S/c10-16(14,15)7-5-12-13(6-7)9-4-2-1-3-8(9)11/h1-6H
• InChIKey: NUNUGOLKMWWBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192695
• PubChem SID: 180668264
• PubChem CID: 43531758

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1480684
• LogD (pH = 7.4): 2.1480694
• Log P: 2.1480694
• Molar Refractivity: 58.8303 cm^3
• Polarizability: 23.24317 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%