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

• ChemBase ID: 235716
• Molecular Formular: C5H3Cl2F3N2O2S
• Molecular Mass: 283.0557296
• Monoisotopic Mass: 281.92443837
• SMILES: c1(c(nn(c1Cl)C)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: Cn1nc(c(c1Cl)S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C5H3Cl2F3N2O2S/c1-12-4(6)2(15(7,13)14)3(11-12)5(8,9)10/h1H3
• InChIKey: BRUCIENEGCPADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
• Synonyms: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD12402515
• PubChem SID: 164291626
• PubChem CID: 71683546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.930163
• LogD (pH = 7.4): 1.930163
• Log P: 1.930163
• Molar Refractivity: 59.5632 cm^3
• Polarizability: 18.824776 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Product Information

• Purity: 95%