1-methyl-1H-pyrazole-3-sulfonyl chloride

• ChemBase ID: 68991
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: n1(nc(cc1)S(=O)(=O)Cl)C
• Canonical SMILES: Cn1ccc(n1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-7-3-2-4(6-7)10(5,8)9/h2-3H,1H3
• InChIKey: TWLAHGNFQBQYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-3-sulfonyl chloride
• IUPAC Traditional name: 1-methylpyrazole-3-sulfonyl chloride
• Synonyms: 1-methyl-1H-pyrazole-3-sulfonyl chloride; 1-Methyl-1H-pyrazole-3-sulfonylchloride

Database IDs

• CAS Number: 89501-90-6
• MDL Number: MFCD08690273
• PubChem SID: 162034721
• PubChem CID: 13474466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9418664
• LogD (pH = 7.4): 0.94186646
• Log P: 0.94186646
• Molar Refractivity: 49.4691 cm^3
• Polarizability: 15.149037 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%