1,5-dimethyl-1H-pyrazole-3-sulfonyl chloride

• ChemBase ID: 285798
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)nn(c(c1)C)C
• Canonical SMILES: Cn1nc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-3-5(7-8(4)2)11(6,9)10/h3H,1-2H3
• InChIKey: SLQKSPVMRXDLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole-3-sulfonyl chloride
• IUPAC Traditional name: 1,5-dimethylpyrazole-3-sulfonyl chloride
• Synonyms: 1,5-dimethyl-1H-pyrazole-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD21602636
• PubChem SID: 180671329
• PubChem CID: 66509433

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1414278
• LogD (pH = 7.4): 1.1414278
• Log P: 1.1414278
• Molar Refractivity: 54.6188 cm^3
• Polarizability: 16.88363 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.446

Product Information

• Purity: 95%