trimethyl-1H-pyrazole-4-sulfonyl chloride hydrochloride

• ChemBase ID: 122754
• Molecular Formular: C6H10Cl2N2O2S
• Molecular Mass: 245.1268
• Monoisotopic Mass: 243.98400393
• SMILES: c1(S(=O)(=O)Cl)c(nn(c1C)C)C.Cl
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)Cl)C.Cl
• InChI: InChI=1S/C6H9ClN2O2S.ClH/c1-4-6(12(7,10)11)5(2)9(3)8-4;/h1-3H3;1H
• InChIKey: NIQBSGRUIVPSHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazole-4-sulfonyl chloride hydrochloride
• IUPAC Traditional name: trimethylpyrazole-4-sulfonyl chloride hydrochloride
• Synonyms: 1,3,5-trimethyl-1H-pyrazole-4-sulfonyl chloride hydrochloride

Database IDs

• PubChem SID: 162217107
• PubChem CID: 51051877

CALCULATED PROPERTIES

• 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
• H Acceptors: 3

PROPERTIES

Product Information

• Salt Data: HCl