1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 17807
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-5(11(6,9)10)3-8(2)7-4/h3H,1-2H3
• InChIKey: AFFSTQSBJFQGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1,3-dimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1,3-Dimethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 89501-93-9
• MDL Number: MFCD03944999
• PubChem SID: 160981114
• PubChem CID: 4635707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47874832
• LogD (pH = 7.4): 0.4787787
• Log P: 0.47877908
• Molar Refractivity: 53.7471 cm^3
• Polarizability: 16.87299 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