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

• ChemBase ID: 50924
• Molecular Formular: C4H5ClN2O2S
• Molecular Mass: 180.6127
• Monoisotopic Mass: 179.97602609
• SMILES: c1(S(=O)(=O)Cl)n(ncc1)C
• Canonical SMILES: Cn1nccc1S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClN2O2S/c1-7-4(2-3-6-7)10(5,8)9/h2-3H,1H3
• InChIKey: OWLKLUGPVSESBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-methylpyrazole-3-sulfonyl chloride
• Synonyms: 1-methyl-1H-pyrazole-5-sulfonyl chloride; 2-Methyl-2H-pyrazole-3-sulfonyl chloride; 5-(Chlorosulphonyl)-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazole-5-sulphonyl chloride 97%

Database IDs

• CAS Number: 1020721-61-2
• MDL Number: MFCD09065021
• PubChem SID: 162055687
• PubChem CID: 22472621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43669853
• LogD (pH = 7.4): 0.4366999
• Log P: 0.4366999
• Molar Refractivity: 48.4089 cm^3
• Polarizability: 15.143772 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%