5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid CAS 845616-83-3
| CAS No. | 845616-83-3 |
| Molecular Formula | C11H11F3O5S |
| Molecular Weight | 312.26 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Under current pharmacopoeial and regulatory frameworks, quality-control requirements for this class of reference material explicitly involve the control of targets including 5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid.
5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid (CAS 845616-83-3), molecular formula C11H11F3O5S and molecular weight 312.26 g/mol, is a CATO reference standard with documented purity and traceability.
Structurally, 5-Methylsulfonyl-2-[((R)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid (C11H11F3O5S) contains a sulfone group, a carboxylic acid group, a hydroxyl group, an ether linkage, fluorine substitution, an aromatic ring system. The molecule exhibits a degree of unsaturation (DBE) of 5.0, corresponding to approximately 5 ring(s) or double-bond equivalent(s). With a molecular weight of 312.26 g/mol, it falls into the moderately-high-molecular-weight range. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
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 | C11H11F3O5S |
| Molecular Weight | 312.26 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), keep sealed and dry |
| Solubility (reference) | Soluble in methanol, ethanol, DMSO |
| 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
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Recommended Standards
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- Thymol (CAS 89-83-8)
- 4-(n-Allylsulfamoyl)benzamide (CAS 923124-05-4)
- 2-[2-(4-chlorophenyl)-4-phenyl-1,3-thiazol-5-yl]-N-phenylacetamide (CAS 338957-14-5)
- 2-(4,6-dichloropyrimidin-5-yl)acetic acid (CAS 933702-89-7)
- 1-Hydroxyisoquinoline-4-carbonyl chloride (CAS 94974-61-5)
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