SODIUM BIS(TRIDECYL) SULFOSUCCINATE

General Information

Mainterm	SODIUM BIS(TRIDECYL) SULFOSUCCINATE
CAS Reg.No.(or other ID)	2673-22-5
Regnum	175.105 176.180 178.3400

From www.fda.gov

Computed Descriptors

2D Structure
CID	23669618
IUPAC Name	sodium;1,4-dioxo-1,4-di(tridecoxy)butane-2-sulfonate
InChI	InChI=1S/C30H58O7S.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-36-29(31)27-28(38(33,34)35)30(32)37-26-24-22-20-18-16-14-12-10-8-6-4-2;/h28H,3-27H2,1-2H3,(H,33,34,35);/q;+1/p-1
InChI Key	YWQIGRBJQMNGSN-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)S(=O)(=O)[O-].[Na+]
Molecular Formula	C30H57NaO7S
Wikipedia	ditridecyl sodium sulfosuccinate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	584.829
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	30
Complexity	665.0
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	584.372
Exact Mass	584.372
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	39
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 Organic cations Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Dicarboxylic acids and derivatives Sulfonyls 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 - 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