SODIUM DI(P-TERT-BUTYLPHENYL) PHOSPHATE
General Information
| Mainterm | SODIUM DI(P-TERT-BUTYLPHENYL) PHOSPHATE |
| CAS Reg.No.(or other ID) | 10491-31-3 |
| Regnum |
178.3295 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23670856 |
| IUPAC Name | sodium;bis(4-tert-butylphenyl) phosphate |
| InChI | InChI=1S/C20H27O4P.Na/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6;/h7-14H,1-6H3,(H,21,22);/q;+1/p-1 |
| InChI Key | SNAQARSCIHDMGI-UHFFFAOYSA-M |
| Canonical SMILES | CC(C)(C)C1=CC=C(C=C1)OP(=O)([O-])OC2=CC=C(C=C2)C(C)(C)C.[Na+] |
| Molecular Formula | C20H26NaO4P |
| Wikipedia | sodium di(p-tert-butylphenyl)phosphate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 384.388 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 427.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O C I A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g A A A C A A D g S A m A A y B o A A A R C A Q i B C A I A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A w N A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.6 |
| Monoisotopic Mass | 384.147 |
| Exact Mass | 384.147 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| 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 | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aryl phosphodiester - Phenylpropane - Phenoxy compound - Benzenoid - Monocyclic benzene moiety - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aromatic homomonocyclic 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. |
From ClassyFire