Description

N-(3-ethynylphenyl)-1,1,1-trifluoromethanesulfonamide (CAS No. 154498-33-6) is a high-purity specialty chemical with the molecular formula C₉H₆F₃NO₂S. This compound features a unique trifluoromethanesulfonamide (triflyl) group attached to an ethynyl-substituted phenyl ring, making it a valuable intermediate for advanced organic synthesis, medicinal chemistry, and materials science applications. Its structural motifs are particularly useful in the development of pharmaceuticals, agrochemicals, and functional materials due to the electron-withdrawing properties of the trifluoromethanesulfonyl group and the reactivity of the ethynyl moiety. Available in research quantities, this compound is rigorously characterized by NMR, HPLC, and mass spectrometry to ensure consistency and reliability for demanding synthetic workflows. Store under inert conditions at recommended temperatures to maintain stability.

Properties

• CAS Number: 154498-33-6
• Complexity: 387
• IUPAC Name: N-(3-ethynylphenyl)-1,1,1-trifluoro-methanesulfonamide
• InChI: InChI=1S/C9H6F3NO2S/c1-2-7-4-3-5-8(6-7)13-16(14,15)9(10,11)12/h1,3-6,13H
• InChI Key: JWIRJUYAEBYYJA-UHFFFAOYSA-N
• Exact Mass: 249.00713409
• Molecular Formula: C9H6F3NO2S
• Molecular Weight: 249.21
• SMILES: C#CC1=CC(=CC=C1)NS(=O)(=O)C(F)(F)F
• Topological: 54.6
• Monoisotopic Mass: 249.00713409
• Synonyms: 154498-33-6, N-(3-ethynylphenyl)-1,1,1-trifluoromethanesulfonamide, Methanesulfonamide, N-(3-ethynylphenyl)-1,1,1-trifluoro-, SCHEMBL8825379, N-(3-ethinylphenyl)-1,1,1-trifluoromethanesulfonamide

Application

N-(3-ethynylphenyl)-1,1,1-trifluoromethanesulfonamide is a versatile building block in medicinal chemistry, particularly for designing kinase inhibitors and other bioactive molecules leveraging its triflyl group for enhanced binding affinity. The ethynyl group enables click chemistry applications, facilitating conjugation in bioconjugation and polymer synthesis. Researchers also utilize it in catalysis and material science for modifying surfaces or creating conductive polymers.

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