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

• ChemBase ID: 17808
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: S(=O)(=O)(c1cn(nc1)CC)Cl
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-2-8-4-5(3-7-8)11(6,9)10/h3-4H,2H2,1H3
• InChIKey: GCPANMWERFHRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-ethylpyrazole-4-sulfonyl chloride
• Synonyms: 1-Ethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 957514-21-5
• MDL Number: MFCD04968670
• PubChem SID: 160981115
• PubChem CID: 6485337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7042146
• LogD (pH = 7.4): 0.70421684
• Log P: 0.70421684
• Molar Refractivity: 53.9042 cm^3
• Polarizability: 16.94517 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.186

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%