SODIUM 1,4-BIS(1-ISOBUTYL-3-METHYLBUTYL) SULFOSUCCINATE
General Information
| Mainterm | SODIUM 1,4-BIS(1-ISOBUTYL-3-METHYLBUTYL) SULFOSUCCINATE |
| CAS Reg.No.(or other ID) | 7775-05-5 |
| Regnum |
177.2800 177.1200 177.1500 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23668747 |
| IUPAC Name | sodium;1,4-bis(2,6-dimethylheptan-4-yloxy)-1,4-dioxobutane-2-sulfonate |
| InChI | InChI=1S/C22H42O7S.Na/c1-14(2)9-18(10-15(3)4)28-21(23)13-20(30(25,26)27)22(24)29-19(11-16(5)6)12-17(7)8;/h14-20H,9-13H2,1-8H3,(H,25,26,27);/q;+1/p-1 |
| InChI Key | JFVJDRMZGMJXCL-UHFFFAOYSA-M |
| Canonical SMILES | CC(C)CC(CC(C)C)OC(=O)CC(C(=O)OC(CC(C)C)CC(C)C)S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C22H41NaO7S |
| Wikipedia | sodium 1,4-bis(1-isobutyl-3-methylbutyl) sulphonatosuccinate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 472.613 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 16 |
| Complexity | 604.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 R S 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 F D g E A M 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 | 472.247 |
| Exact Mass | 472.247 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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