1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 283130
• Molecular Formular: C10H8Cl2N2O2S
• Molecular Mass: 291.15372
• Monoisotopic Mass: 289.96835387
• SMILES: c1(S(=O)(=O)Cl)c(n(nc1)c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8Cl2N2O2S/c1-7-10(17(12,15)16)6-13-14(7)9-4-2-8(11)3-5-9/h2-6H,1H3
• InChIKey: JEJTXRNNMBJNGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-methylpyrazole-4-sulfonyl chloride
• Synonyms: 1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD16212678
• PubChem SID: 180668661
• PubChem CID: 54595625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8089693
• LogD (pH = 7.4): 2.8089733
• Log P: 2.8089733
• Molar Refractivity: 68.5684 cm^3
• Polarizability: 27.144396 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%