trimethyl-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 24715
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1C)C)C
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)Cl)C
• InChI: InChI=1S/C6H9ClN2O2S/c1-4-6(12(7,10)11)5(2)9(3)8-4/h1-3H3
• InChIKey: QLSAMUCENQZGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: trimethylpyrazole-4-sulfonyl chloride
• Synonyms: 1,3,5-Trimethyl-1H-pyrazole-4-sulphonyl chloride 97%; 1,3,5-Trimethyl-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 59340-27-1
• MDL Number: MFCD02180944
• PubChem SID: 160988022
• PubChem CID: 2737340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6782207
• LogD (pH = 7.4): 0.6783389
• Log P: 0.6783404
• Molar Refractivity: 58.8968 cm^3
• Polarizability: 18.612732 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-40°C; 38 - 40°C
• Partition Coefficient: 0.547
• Hydrophobicity(logP): -1.177

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%