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

• ChemBase ID: 80646
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1c(n(c2ccccc2)nc1)C)Cl
• Canonical SMILES: Cc1n(ncc1S(=O)(=O)Cl)c1ccccc1
• InChI: InChI=1S/C10H9ClN2O2S/c1-8-10(16(11,14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: IRJCRNZTDRODFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole-4-sulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)-1-phenyl-1H-pyrazole; (4-Chlorosulphonyl-5-methyl-1H-pyrazol-1-yl)benzene; 5-Methyl-1-phenyl-1H-pyrazole-4-sulphonyl chloride; 5-methyl-1-phenyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 342405-38-3
• MDL Number: MFCD02681919
• PubChem SID: 162067766
• PubChem CID: 2776435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2049246
• LogD (pH = 7.4): 2.2049286
• Log P: 2.2049286
• Molar Refractivity: 63.7636 cm^3
• Polarizability: 25.228962 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%