Description

The (3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide (CAS: 2094737-51-4) is a high-purity synthetic compound with the molecular formula C₁₁H₁₆F₃NO₂S₂. This specialized chemical features a unique tricyclic structure with a trifluoromethylthio group, making it valuable for advanced research applications. It is supplied as a crystalline solid with ≥95% purity (HPLC), ensuring consistency for experimental use. Ideal for pharmaceutical development, materials science, and organocatalysis research, this compound is rigorously tested for quality and stability. Store under inert conditions at -20°C to prolong shelf life.

Properties

• CAS Number: 2094737-51-4
• Complexity: 511
• IUPAC Name: (5R,7R)-10,10-dimethyl-4-(trifluoromethylsulfanyl)-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide
• InChI: InChI=1S/C11H16F3NO2S2/c1-9(2)7-3-4-10(9)6-19(16,17)15(8(10)5-7)18-11(12,13)14/h7-8H,3-6H2,1-2H3/t7-,8-,10?/m1/s1
• InChI Key: YJHQCSIURSSCAX-SZBHIRRCSA-N
• Exact Mass: 315.05745559
• Molecular Formula: C11H16F3NO2S2
• Molecular Weight: 315.4
• SMILES: CC1([C@@H]2CCC13CS(=O)(=O)N([C@@H]3C2)SC(F)(F)F)C
• Topological: 71.1
• Monoisotopic Mass: 315.05745559
• Synonyms: (3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide, 2094737-51-4, (5R,7R)-10,10-dimethyl-4-(trifluoromethylsulfanyl)-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane 3,3-dioxide

This compound serves as a key intermediate in the synthesis of fluorinated heterocycles for medicinal chemistry applications. Its rigid tricyclic scaffold makes it useful for studying structure-activity relationships in drug discovery programs. Researchers also employ it as a building block for novel materials with tailored electronic properties due to its unique sulfur and fluorine content.

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