4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 101724
• Molecular Formular: C11H7ClF3NO2S2
• Molecular Mass: 341.7569896
• Monoisotopic Mass: 340.95588281
• SMILES: c1(S(=O)(=O)Cl)sc(nc1C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nc(sc1S(=O)(=O)Cl)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3NO2S2/c1-6-10(20(12,17)18)19-9(16-6)7-2-4-8(5-3-7)11(13,14)15/h2-5H,1H3
• InChIKey: FIPBWMJINRBLKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-sulfonyl chloride

Database IDs

• CAS Number: 568577-83-3
• MDL Number: MFCD04974054
• PubChem SID: 162087141
• PubChem CID: 2794632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7783263
• LogD (pH = 7.4): 3.7783265
• Log P: 3.7783265
• Molar Refractivity: 80.2873 cm^3
• Polarizability: 27.574003 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%