for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)[O-].[Na+] |
|---|---|
| IUPAC Name | sodium;3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate |
| InChIKey | VUFGUVLLDPOSBC-UHFFFAOYSA-M |
| INCHI | 1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-1 |
| Molecular Weight | 418.400 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems - Cephalosporins |
| Direct Parent | Cephalosporin 3'-esters |
| Alternative Parents | N-acyl-alpha amino acids and derivatives 1,3-thiazines Dicarboxylic acids and derivatives Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Carboxylic acid esters Carboxylic acid salts Thiohemiaminal derivatives Azacyclic compounds Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Organic oxides Organic sodium salts Carbonyl compounds Organic zwitterions Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Cephalosporin 3'-ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Dicarboxylic acid or derivatives - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiophene - Azetidine - Carboxamide group - Carboxylic acid ester - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic alkali metal salt - Dialkylthioether - Thioether - Hemithioaminal - Organic sodium salt - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic salt - Carbonyl group - Organic oxide - Organic nitrogen compound - Organic zwitterion - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. |
| External Descriptors | Not available |
| Molecular Weight | 418.400 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 418.027 Da |
| Monoisotopic Mass | 418.027 Da |
| Topological Polar Surface Area | 169.000 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 686.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
![Sodium 3-(acetoxymethyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate , CAS No.1219414-23-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)