1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 283015
• Molecular Formular: C10H6ClF3N2O2S
• Molecular Mass: 310.6800496
• Monoisotopic Mass: 309.97906078
• SMILES: S(=O)(=O)(c1cn(nc1)c1cc(C(F)(F)F)ccc1)Cl
• Canonical SMILES: FC(c1cccc(c1)n1ncc(c1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C10H6ClF3N2O2S/c11-19(17,18)9-5-15-16(6-9)8-3-1-2-7(4-8)10(12,13)14/h1-6H
• InChIKey: CDDIOBBKJKXXCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12478347
• PubChem SID: 180668546
• PubChem CID: 43531747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.883215
• LogD (pH = 7.4): 2.883216
• Log P: 2.883216
• Molar Refractivity: 64.5876 cm^3
• Polarizability: 24.795887 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%