≥97% 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=C(C=C1)SC2=CC=CC=C2C(=O)O |
|---|---|
| IUPAC Name | 2-phenylsulfanylbenzoic acid |
| InChIKey | PMLBXJKQYSENQH-UHFFFAOYSA-N |
| INCHI | 1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15) |
| Isomeric SMILES | C1=CC=C(C=C1)SC2=CC=CC=C2C(=O)O |
| Alternate CAS | 1527-12-4 |
| NSC Number | 40917 |
| Molecular Weight | 230.28 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | O-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Vinylogous thioesters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophenol ether - Monocyclic benzene moiety - Vinylogous thioester - Benzenoid - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - 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 |
| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 230.280 g/mol |
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 230.04 Da |
| Monoisotopic Mass | 230.04 Da |
| Topological Polar Surface Area | 62.600 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 236.000 |
| 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 |
A2616454