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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCCCCCCCCCCCCCOC1=C(C(=CC=C1)OP(=O)([O-])OC2=CC=CC(=C2)C[N+]3=CSC(=C3)C)C(=O)OC |
|---|---|
| IUPAC Name | (2-methoxycarbonyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate |
| InChIKey | VGVUQNMRGKNUJA-UHFFFAOYSA-N |
| INCHI | 1S/C33H46NO7PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22-39-30-20-17-21-31(32(30)33(35)38-3)41-42(36,37)40-29-19-16-18-28(23-29)25-34-24-27(2)43-26-34/h16-21,23-24,26H,4-15,22,25H2,1-3H3 |
| Molecular Weight | 631.8 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic phosphoric acids and derivatives |
| Subclass | Phosphate esters |
| Intermediate Tree Nodes | Aryl phosphates |
| Direct Parent | Aryl phosphodiesters |
| Alternative Parents | Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Thiazoles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl phosphodiester - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Methyl ester - Thiazole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions. |
| External Descriptors | Not available |
| Molecular Weight | 631.800 g/mol |
|---|---|
| XLogP3 | 10.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 22 |
| Exact Mass | 631.273 Da |
| Monoisotopic Mass | 631.273 Da |
| Topological Polar Surface Area | 126.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 812.000 |
| 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 |
![(2-Methoxycarbonyl-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-3-yl)methyl]phenyl] phosphate , CAS No.140466-18-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)