1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride

• ChemBase ID: 309920
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-3-9-6(12(7,10)11)4-5(2)8-9/h4H,3H2,1-2H3
• InChIKey: QQBFNCQPUTUDPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-ethyl-5-methylpyrazole-3-sulfonyl chloride
• Synonyms: 1-ethyl-3-methyl-1H-pyrazole-5-sulfonyl chloride

Database IDs

• CAS Number: 1245820-78-3
• MDL Number: MFCD15976431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9248676
• LogD (pH = 7.4): 0.9248779
• Log P: 0.92487806
• Molar Refractivity: 57.749 cm^3
• Polarizability: 18.688025 Å^3
• Polar Surface Area: 51.96 Å^2