1-ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 19248
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-3-9-4-6(5(2)8-9)12(7,10)11/h4H,3H2,1-2H3
• InChIKey: CIMPNTHRHLIUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-ethyl-3-methylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Ethyl-3-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 1005627-55-3
• MDL Number: MFCD04968671
• PubChem SID: 160982555
• PubChem CID: 17024580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83555835
• LogD (pH = 7.4): 0.83558667
• Log P: 0.835587
• Molar Refractivity: 58.4957 cm^3
• Polarizability: 18.683855 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