1-(4-methylphenyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 275385
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1cn(nc1)c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O2S/c1-8-2-4-9(5-3-8)13-7-10(6-12-13)16(11,14)15/h2-7H,1H3
• InChIKey: FMEKZRSGKWLBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12192702
• PubChem SID: 164331295
• PubChem CID: 43531772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5187879
• LogD (pH = 7.4): 2.5187888
• Log P: 2.5187888
• Molar Refractivity: 63.6551 cm^3
• Polarizability: 25.22771 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%