5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester CAS 845617-20-1
| CAS No. | 845617-20-1 |
| Molecular Formula | C12H13F3O5S |
| Molecular Weight | 326.29 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The occurrence of 5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester is closely related to a sulfone group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, an aromatic ring system in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.
5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester (CAS 845617-20-1), molecular formula C12H13F3O5S and molecular weight 326.29 g/mol, is a CATO reference standard with documented purity and traceability.
Based on its molecular formula C12H13F3O5S, 5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester contains a sulfone group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, an aromatic ring system; these features give the compound characteristic absorption bands in UV spectroscopy. The molecular weight of 326.29 g/mol is directly relevant to the identification of the molecular ion in mass spectrometry. The presence of an aromatic ring or conjugated system gives the compound characteristic absorption bands in the UV-Vis region, making it well suited to UV or diode-array detection (DAD).
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 | C12H13F3O5S |
| Molecular Weight | 326.29 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), keep sealed and dry |
| Solubility (reference) | Soluble in methanol, acetonitrile, DMSO, water (slightly soluble) |
| Stability | May oxidize slowly on prolonged air exposure; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 5.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F-containing |
| Sulfur Atoms | 1 |
Related Methylsulfonyl Standards
- 5-Methylsulfonyl-2-(2,2,2-trifluoro-1-methylethoxy)benzoic acid methyl ester (CAS 845617-19-8)
- 5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester (CAS 845617-21-2)
- 2-(Methylsulfonyl)-3,5-diphenylpyrimidin-4(3H)-one (CAS 1253786-30-9)
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Recommended Standards
- 7-Cyclopropyl-4-hydroxy-9-(trifluoromethyl)thieno[2,3-b:4,5-b']dipyridin-2(1H)-one (CAS 714937-99-2)
- N,N',N''-Tris(3-pyridinyl)phosphoric triamide (CAS 856801-01-9)
- 4-(4-Fluorophenyl)-2-(piperazin-1-yl)-6-(trifluoromethyl)pyrimidine (CAS 862661-42-5)
- N-morpholino-4-(trifluoromethoxy)benzenesulfonamide (CAS 866151-75-9)
- (3AR,5S,5aR,8aS,8bR)-5-(iodomethyl)-2,2,7,7-tetramethyltetrahydro-5H-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran (CAS 4026-28-2)
- Tert-butyl (4-ethoxy-3-(hydroxymethyl)phenyl)carbamate (CAS 1178369-96-4)
- 1-(n-Methylacetamido)cyclopentane-1-carboxylic acid (CAS 1340509-96-7)
- Piperidin-2-ylmethyl 4-methylpiperidine-1-carboxylate (CAS 1512487-00-1)
- 2-Propylpyrimidin-5-amine (CAS 1156718-04-5)
- 1-(1-Ethyl-1h-1,2,4-triazol-5-yl)cyclopentan-1-amine (CAS 1248303-50-5)
- tert-Butyl 3-((3-bromophenyl)thio)azetidine-1-carboxylate (CAS 959245-73-9)
- 2-amino-3-(4-methylphenyl)propan-1-ol hydrochloride (CAS 1380002-76-5)
- 3-Bromo-N-propylimidazo[1,2-b]pyridazin-6-amine (CAS 1034621-79-8)
- Semaglutide impurity 27 (CAS CATO-C4X-222627)
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