≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC |
|---|---|
| IUPAC Name | methyl 5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate |
| InChIKey | BVJQZAHQFKJQSQ-ZETCQYMHSA-N |
| INCHI | 1S/C12H13F3O5S/c1-7(12(13,14)15)20-10-5-4-8(21(3,17)18)6-9(10)11(16)19-2/h4-7H,1-3H3/t7-/m0/s1 |
| Isomeric SMILES | C[C@@H](C(F)(F)F)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)OC |
| PubChem CID | 58863349 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Sulfones Methyl esters Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoate ester - Benzenesulfonyl group - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Methyl ester - Sulfone - Sulfonyl - Carboxylic acid ester - Ether - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 326.290 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 326.044 Da |
| Monoisotopic Mass | 326.044 Da |
| Topological Polar Surface Area | 78.100 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 468.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-Methylsulfonyl-2-[((S)-2,2,2-trifluoro-1-methylethyl)oxy]benzoic acid methyl ester - ≥98% , CAS No.845617-20-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)