SODIUM 1,4-DIPENTYL SULFOSUCCINATE
General Information
| Mainterm | SODIUM 1,4-DIPENTYL SULFOSUCCINATE |
| CAS Reg.No.(or other ID) | 922-80-5 |
| Regnum |
178.3400 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23669004 |
| IUPAC Name | sodium;1,4-dioxo-1,4-dipentoxybutane-2-sulfonate |
| InChI | InChI=1S/C14H26O7S.Na/c1-3-5-7-9-20-13(15)11-12(22(17,18)19)14(16)21-10-8-6-4-2;/h12H,3-11H2,1-2H3,(H,17,18,19);/q;+1/p-1 |
| InChI Key | UMEWSJNRBXKWKZ-UHFFFAOYSA-M |
| Canonical SMILES | CCCCCOC(=O)CC(C(=O)OCCCCC)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C14H25NaO7S |
| Wikipedia | sodium dipentyl sulfosuccinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 360.397 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 14 |
| Complexity | 431.0 |
| 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 C A 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 I A A A A C A A A E A A A A A A D 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 | 360.122 |
| Exact Mass | 360.122 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| 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 - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organooxygen compound - Organic oxide - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic cation - 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