3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 242233
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1CC)C)CC
• Canonical SMILES: CCc1nn(c(c1S(=O)(=O)Cl)CC)C
• InChI: InChI=1S/C8H13ClN2O2S/c1-4-6-8(14(9,12)13)7(5-2)11(3)10-6/h4-5H2,1-3H3
• InChIKey: WEXDXTYRQWMMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3,5-diethyl-1-methylpyrazole-4-sulfonyl chloride
• Synonyms: 3,5-diethyl-1-methyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578483
• PubChem SID: 164298143
• PubChem CID: 71756969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9013143
• LogD (pH = 7.4): 1.9013976
• Log P: 1.9013987
• Molar Refractivity: 68.0477 cm^3
• Polarizability: 22.246525 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.119

Product Information

• Purity: 95%