| Canonical Smiles | CCOC(=O)COS(=O)(=O)C1=CC=C(C=C1)C |
|---|---|
| IUPAC Name | ethyl 2-(4-methylphenyl)sulfonyloxyacetate |
| InChIKey | CVNRARCXNKDWKI-UHFFFAOYSA-N |
| INCHI | 1S/C11H14O5S/c1-3-15-11(12)8-16-17(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)COS(=O)(=O)C1=CC=C(C=C1)C |
| Molecular Weight | 258.29 |
| Reaxy-Rn | 2382494 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2382494&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| 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 | p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - 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 |
| Sensitivity | Moisture sensitive. |
|---|---|
| Melt Point(°C) | 45-49℃ |
| Molecular Weight | 258.290 g/mol |
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 258.056 Da |
| Monoisotopic Mass | 258.056 Da |
| Topological Polar Surface Area | 78.100 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 335.000 |
| 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 |
