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

• ChemBase ID: 309948
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)n(ncc1)CC
• Canonical SMILES: CCn1nccc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-2-8-5(3-4-7-8)11(6,9)10/h3-4H,2H2,1H3
• InChIKey: GZCROHZSDGBETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1226706-97-3
• MDL Number: MFCD15976434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.79350656
• LogD (pH = 7.4): 0.7935079
• Log P: 0.7935079
• Molar Refractivity: 53.1575 cm^3
• Polarizability: 16.949512 Å^3
• Polar Surface Area: 51.96 Å^2