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

• ChemBase ID: 309939
• Molecular Formular: C5H7ClN2O2S
• Molecular Mass: 194.63928
• Monoisotopic Mass: 193.99167615
• SMILES: c1(S(=O)(=O)Cl)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)S(=O)(=O)Cl
• InChI: InChI=1S/C5H7ClN2O2S/c1-4-3-5(8(2)7-4)11(6,9)10/h3H,1-2H3
• InChIKey: FYLQOSUXOCPQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride
• IUPAC Traditional name: 2,5-dimethylpyrazole-3-sulfonyl chloride
• Synonyms: 1,3-dimethyl-1H-pyrazole-5-sulfonyl chloride

Database IDs

• CAS Number: 1245820-90-9
• MDL Number: MFCD15976435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.56805885
• LogD (pH = 7.4): 0.56806993
• Log P: 0.56807005
• Molar Refractivity: 53.0004 cm^3
• Polarizability: 16.87709 Å^3
• Polar Surface Area: 51.96 Å^2