≥95% 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 | C1=CC(=CC(=C1)SC2=C(C=C(C=C2)C(F)(F)F)C(=O)O)F |
|---|---|
| IUPAC Name | 2-(3-fluorophenyl)sulfanyl-5-(trifluoromethyl)benzoic acid |
| InChIKey | JADNZDIOGGBXLP-UHFFFAOYSA-N |
| INCHI | 1S/C14H8F4O2S/c15-9-2-1-3-10(7-9)21-12-5-4-8(14(16,17)18)6-11(12)13(19)20/h1-7H,(H,19,20) |
| Isomeric SMILES | C1=CC(=CC(=C1)SC2=C(C=C(C=C2)C(F)(F)F)C(=O)O)F |
| Alternate CAS | 53542-36-2 |
| PubChem CID | 104529 |
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 | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Trifluoromethylbenzenes O-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Fluorobenzenes Vinylogous thioesters Aryl fluorides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - Trifluoromethylbenzene - O-sulfanylbenzoic acid or derivatives - O-sulfanylbenzoic acid - Benzoic acid - Benzoic acid or derivatives - Thiophenol ether - Benzoyl - Halobenzene - Fluorobenzene - Vinylogous thioester - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Sulfenyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
| Molecular Weight | 316.270 g/mol |
|---|---|
| XLogP3 | 4.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 3 |
| Exact Mass | 316.018 Da |
| Monoisotopic Mass | 316.018 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 374.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
![2-[(3-Fluorophenyl)thio]-5-(trifluoromethyl)benzoic acid - ≥95% , CAS No.53542-36-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)