1-phenyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 264611
• Molecular Formular: C9H7ClN2O2S
• Molecular Mass: 242.68208
• Monoisotopic Mass: 241.99167615
• SMILES: S(=O)(=O)(c1cn(nc1)c1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C9H7ClN2O2S/c10-15(13,14)9-6-11-12(7-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: PCXMOXHSEXNGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-phenylpyrazole-4-sulfonyl chloride
• Synonyms: 1-phenyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD11102951
• PubChem SID: 164320521
• PubChem CID: 43140085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0053663
• LogD (pH = 7.4): 2.0053673
• Log P: 2.0053673
• Molar Refractivity: 58.6139 cm^3
• Polarizability: 23.472332 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%