Description

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate (CAS No. 129946-88-9) is a high-purity organosulfur compound with the molecular formula C₁₄H₈F₆O₃S₂. This specialized chemical is widely utilized in advanced organic synthesis, particularly as a potent electrophilic trifluoromethylating agent. Its unique dibenzothiophenium core coupled with the trifluoromethanesulfonate counterion ensures exceptional reactivity and stability under a variety of reaction conditions.

This product is supplied as a crystalline solid with a purity of ≥97%, making it ideal for research applications requiring precise and reproducible results. It is especially valuable in pharmaceutical development, agrochemical synthesis, and materials science, where the introduction of trifluoromethyl groups can significantly alter the physical, chemical, and biological properties of target molecules.

Handling should be performed in a well-ventilated laboratory environment, using appropriate personal protective equipment (PPE) to ensure safety. Store in a cool, dry place away from incompatible substances such as strong oxidizing agents.

Properties

• CAS Number: 129946-88-9
• Complexity: 412
• IUPAC Name: trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium
• InChI: InChI=1S/C13H8F3S.CHF3O3S/c14-13(15,16)17-11-7-3-1-5-9(11)10-6-2-4-8-12(10)17;2-1(3,4)8(5,6)7/h1-8H;(H,5,6,7)/q+1;/p-1
• InChI Key: QXXHXTRTGZBOGD-UHFFFAOYSA-M
• Exact Mass: 401.98190543
• Molecular Formula: C14H8F6O3S2
• Molecular Weight: 402.3
• SMILES: C1=CC=C2C(=C1)C3=CC=CC=C3[S+]2C(F)(F)F.C(F)(F)(F)S(=O)(=O)[O-]
• Topological: 66.6
• Monoisotopic Mass: 401.98190543
• Synonyms: 5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate, 627-294-9, 129946-88-9, S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate, 5-(Trifluoromethyl)-5H-dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate, MFCD00236132, Dibenzothiophenium, 5-(trifluoromethyl)-, 1,1,1-trifluoromethanesulfonate (1:1), S-(Trifluoromethyl)dibenzothiophenium triflate, trifluoromethanesulfonate;5-(trifluoromethyl)dibenzothiophen-5-ium, 5-(Trifluoromethyl)dibenzothiophenium 1,1,1-Trifluoromethanesulfonate, trifluoromethanesulfonate 5-(trifluoromethyl)dibenzothiophen-5-ium, Trifluoromethanesulfonic Acid Ion(1-) 5-(trifluoromethyl)dibenzothiophenium; S-(Trifluoromethyl)dibenzothiophenium Triflate; S-(Trifluoromethyl)dibenzothiophenium Trifluoromethanesulfonate;, SCHEMBL115549, C14H8F6O3S2, DTXSID10380542, AKOS016003855, CS-W007716, DS-14835, SY029819, S-(trifluoromethyl)dibenzothiophenium trifluoromethane sulfonate, S-(Trifluoromethyl)dibenzothiophenium trifluoromethane-sulfonate, S-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulphonate, 5-(trifluoromethyl)dibenzo[b,d]thiophenium trifluoromethanesulfonate, 5-(TRIFLUOROMETHYL)DIBENZOTHIOPHENIUM TRIFLUOROMETHANESULFO, 5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate, 97%, Trifluoromethanesulfonate 5-(trifluoromethyl)dibenzothiophen-5-ium, 5-(trifluoromethyl)-5H-dibenzo[b,d]thiophenium trifluoromethanesulfonate, 5-(Trifluoromethyl)dibenzo[b,d]thiophen-5-ium trifluoromethanesulfonate

5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate is primarily employed as a trifluoromethylating reagent in organic synthesis, enabling the introduction of CF₃ groups into aromatic and heteroaromatic compounds. It finds extensive use in medicinal chemistry for the modification of bioactive molecules to enhance their metabolic stability and lipophilicity. Additionally, this reagent is valuable in the development of advanced materials, including liquid crystals and polymers, where fluorinated moieties are critical for performance optimization.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.6%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.