SODIUM 1,4-DIISOBUTYL SULFOSUCCINATE
General Information
| Mainterm | SODIUM 1,4-DIISOBUTYL SULFOSUCCINATE |
| CAS Reg.No.(or other ID) | 127-39-9 |
| Regnum |
178.3400 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23683016 |
| IUPAC Name | sodium;1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate |
| InChI | InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1 |
| InChI Key | NTWXWSVUSTYPJH-UHFFFAOYSA-M |
| Canonical SMILES | CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C12H21NaO7S |
| Wikipedia | diisobutyl sodium sulfosuccinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 332.343 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Complexity | 425.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O C B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g Q A A A A A D Q C k w A K C C A A A B A I I A A C Q C H B A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A B D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 118.0 |
| Monoisotopic Mass | 332.091 |
| Exact Mass | 332.091 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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 | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire