Description

4-(Trifluoromethylsulfonyloxy)coumarin (CAS No. 113777-29-0) is a high-purity fluorinated coumarin derivative with the molecular formula C₁₀H₅F₃O₅S. This compound, also known by its IUPAC name (2-oxochromen-4-yl) trifluoromethanesulfonate, is a versatile intermediate in organic synthesis and pharmaceutical research. Its unique trifluoromethanesulfonate (triflate) group enhances reactivity, making it valuable for cross-coupling reactions and as a precursor for fluorescent probes. The product is rigorously tested for purity (typically ≥95% by HPLC) and is supplied as a crystalline solid with detailed spectral data (NMR, MS) for verification. Suitable for research in medicinal chemistry, materials science, and as a photoactive agent. Store under inert conditions at -20°C to ensure stability.

Properties

• CAS Number: 113777-29-0
• Complexity: 502
• IUPAC Name: (2-oxochromen-4-yl) trifluoromethanesulfonate
• InChI: InChI=1S/C10H5F3O5S/c11-10(12,13)19(15,16)18-8-5-9(14)17-7-4-2-1-3-6(7)8/h1-5H
• InChI Key: LIGSOIHKWHISGT-UHFFFAOYSA-N
• Exact Mass: 293.98097892
• Molecular Formula: C10H5F3O5S
• Molecular Weight: 294.21
• SMILES: C1=CC=C2C(=C1)C(=CC(=O)O2)OS(=O)(=O)C(F)(F)F
• Topological: 78.1
• Monoisotopic Mass: 293.98097892
• Synonyms: 2-oxo-2H-chromen-4-yl trifluoromethanesulfonate, 113777-29-0, 4-(trifluoromethylsulfonyloxy)coumarin, SCHEMBL12986005, TQR0164, LIGSOIHKWHISGT-UHFFFAOYSA-N, 4-trifluoromethylsulfonyloxycoumarin, HS-6488

Application

4-(Trifluoromethylsulfonyloxy)coumarin is widely used as a key intermediate in the synthesis of fluorinated coumarin-based fluorescent dyes for bioimaging and sensor applications. Its triflate group facilitates Pd-catalyzed cross-coupling reactions, enabling the construction of complex heterocycles in drug discovery. Researchers also employ it as a photoactivatable linker in proteomics and as a precursor for advanced OLED materials due to its electron-withdrawing properties.

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