sulfosuccinic acid 4-ester

General Information

Mainterm	sulfosuccinic acid 4-ester
CAS Reg.No.(or other ID)	1639-66-3
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	517065
IUPAC Name	sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate
InChI	InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;/h18H,3-17H2,1-2H3,(H,23,24,25);/q;+1/p-1
InChI Key	RCIJACVHOIKRAP-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+]
Molecular Formula	C20H37NaO7S
Wikipedia	di-N-octyl sodium sulfosuccinate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	444.559
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	20
Complexity	517.0
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 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 H D w K 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	444.216
Exact Mass	444.216
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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	Carboxylic acid esters Sulfonyls Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Dicarboxylic acids and derivatives Organosulfonic acids Carbonyl compounds
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