≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CCCCN1C(=O)C(=C/C=C/C=C/2\N(C3=CC=CC=C3O2)CCCS(=O)(=O)[O-])C(=O)N(C1=S)CCCC.[Na+] |
|---|---|
| IUPAC Name | sodium;3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate |
| InChIKey | OSQUFVVXNRMSHL-SQAHINLZSA-M |
| INCHI | 1S/C26H33N3O6S2.Na/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23;/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34);/q;+1/p-1/b10-7+,23-15+; |
| Molecular Weight | 569.700 |
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 | Organoheterocyclic compounds |
| Class | Benzoxazolines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoxazolines |
| Alternative Parents | Thiobarbituric acid derivatives Benzenoids Diazinanes Alkanesulfonic acids Sulfonyls Organosulfonic acids Thioureas Ketene acetals Carboxylic acids and derivatives Oxacyclic compounds Azacyclic compounds Amines Hydrocarbon derivatives Organic sodium salts Carbonyl compounds Organic oxides Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoxazoline - Thiobarbiturate - 1,3-diazinane - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Ketene acetal or derivatives - Thiourea - Carboxylic acid derivative - Oxacycle - Azacycle - Organic alkali metal salt - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Amine - Carbonyl group - Organic sodium salt - Organic salt - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoxazolines. These are organic compounds containing a benzene ring fused to an oxazoline ring. Oxazoline is five-membered unsaturated ring with a nitrogen atom and an oxygen atom at the 1- and 3-position, respectively. Additionally, it contains two double bonds. |
| External Descriptors | Not available |
| Molecular Weight | 569.700 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 12 |
| Exact Mass | 569.163 Da |
| Monoisotopic Mass | 569.163 Da |
| Topological Polar Surface Area | 151.000 Ų |
| Heavy Atom Count | 38 |
| Formal Charge | 0 |
| Complexity | 1020.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 2 |
| Covalently-Bonded Unit Count | 2 |
![sodium 3-[(2E)-2-[(2E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-en-1-ylidene]-2,3-dihydro-1,3-benzoxazol-3-yl]propane-1-sulfonate - ≥99% , CAS No.2417524-85-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)