3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 276656
• Molecular Formular: C9H6ClFN2O2S
• Molecular Mass: 260.6725432
• Monoisotopic Mass: 259.98225434
• SMILES: S(=O)(=O)(c1cc(c(n2nccc2)cc1)F)Cl
• Canonical SMILES: Fc1cc(ccc1n1cccn1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6ClFN2O2S/c10-16(14,15)7-2-3-9(8(11)6-7)13-5-1-4-12-13/h1-6H
• InChIKey: RIBBTTJUTZPZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-(pyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 3-fluoro-4-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12157425
• PubChem SID: 164332566
• PubChem CID: 54594289

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1480155
• LogD (pH = 7.4): 2.1480687
• Log P: 2.1480694
• Molar Refractivity: 58.8303 cm^3
• Polarizability: 23.234583 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.453

Product Information

• Purity: 95%