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Basic Description
| Synonyms | JZ37EVH5NA | 2-propynyl benzenesulfonate | Propargyl benzenesulfonate, 96% | DTXSID10884232 | A8544 | Propargylbenzenesulfonate | Prop-2-yn-1-yl benzenesulfonate | EINECS 228-203-1 | 2-(prop-2-ynyl)benzenesulfonate | Prop-2-ynyl benzenesulphonate | 2-Chlo |
|---|---|
| Specifications & Purity | ≥96% |
| Shipped In | Normal |
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonate esters |
| Alternative Parents | Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Acetylides Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate ester - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Acetylide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid. |
| External Descriptors | Not available |
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Names and Identifiers
| Pubchem Sid | 504755453 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504755453 |
| IUPAC Name | prop-2-ynyl benzenesulfonate |
| INCHI | InChI=1S/C9H8O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h1,3-7H,8H2 |
| InChIKey | RAGBYXLIHQFIPK-UHFFFAOYSA-N |
| Smiles | C#CCOS(=O)(=O)C1=CC=CC=C1 |
| Isomeric SMILES | C#CCOS(=O)(=O)C1=CC=CC=C1 |
| WGK Germany | 3 |
| PubChem CID | 80273 |
| Molecular Weight | 196.22 |
| Beilstein | 1107228 |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
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| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 C1505087 |
Certificate of Analysis | Oct 17, 2022 | P133951 |
Chemical and Physical Properties
| Flash Point(°F) | 212 °F |
|---|---|
| Flash Point(°C) | 100 °C |
| Molecular Weight | 196.220 g/mol |
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 196.019 Da |
| Monoisotopic Mass | 196.019 Da |
| Topological Polar Surface Area | 51.800 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 285.000 |
| 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 |
Solution Calculators
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