(3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide CAS 2094737-51-4
| CAS No. | 2094737-51-4 |
| Molecular Formula | C11H16F3NO2S2 |
| Molecular Weight | 315.38 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Structurally, (3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide (C11H16F3NO2S2) contains an amide group, a sulfone group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 3.0, corresponding to approximately 3 ring(s) or double-bond equivalent(s). With a molecular weight of 315.38 g/mol, it falls into the moderately-high-molecular-weight range. The high carbon-to-hydrogen ratio imparts good lipophilicity, allowing liquid-liquid extraction with non-polar solvents such as n-hexane or ethyl acetate.
(3aS,6R,7aR)-8,8-Dimethyl-1-((trifluoromethyl)thio)hexahydro-1H-3a,6-methanobenzo[c]isothiazole 2,2-dioxide (CAS 2094737-51-4), molecular formula C11H16F3NO2S2 and molecular weight 315.38 g/mol, is a CATO reference standard with documented purity and traceability.
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
Physical & Chemical Properties
| Molecular Formula | C11H16F3NO2S2 |
| Molecular Weight | 315.38 g/mol |
| Purity | 97%+ |
| Storage | Store at 2-8°C, protect from light |
| Solubility (reference) | Soluble in chloroform, dichloromethane, ethyl acetate, DMSO |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 3.0 |
| UV Absorption | UV-absorbing |
| CAS Registry Year (est.) | 1997 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 1 |
| Sulfur Atoms | 2 |
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- Semaglutide impurity 103 (CAS 1446013-07-5)
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