2-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 54225
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1c(c2ccn(n2)C)cccc1)Cl
• Canonical SMILES: Cn1ccc(n1)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O2S/c1-13-7-6-9(12-13)8-4-2-3-5-10(8)16(11,14)15/h2-7H,1H3
• InChIKey: DWMIZWPEPRMNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-3-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(1-methylpyrazol-3-yl)benzenesulfonyl chloride
• Synonyms: 2-(1-Methyl-1H-pyrazol-3-yl)-benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD11052425
• PubChem SID: 162058988
• PubChem CID: 13672724

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3804412
• LogD (pH = 7.4): 2.380484
• Log P: 2.3804846
• Molar Refractivity: 73.9198 cm^3
• Polarizability: 25.881182 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%