1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 100991
• Molecular Formular: C5H4ClF3N2O2S
• Molecular Mass: 248.6106696
• Monoisotopic Mass: 247.96341072
• SMILES: c1(c(nn(c1)C)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(c(c1)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C5H4ClF3N2O2S/c1-11-2-3(14(6,12)13)4(10-11)5(7,8)9/h2H,1H3
• InChIKey: HJFWSNIHZZKYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
• Synonyms: 1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 519056-67-8
• MDL Number: MFCD04115368
• PubChem SID: 162087728
• PubChem CID: 2794561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6111077
• LogD (pH = 7.4): 1.6111077
• Log P: 1.6111077
• Molar Refractivity: 54.7573 cm^3
• Polarizability: 16.74846 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%