SODIUM 1,4-DIHEXYL SULFOSUCCINATE

General Information

Mainterm	SODIUM 1,4-DIHEXYL SULFOSUCCINATE
CAS Reg.No.(or other ID)	3006-15-3
Regnum	175.105 176.170 177.1210 178.3400

From www.fda.gov

Computed Descriptors

2D Structure
CID	516989
IUPAC Name	sodium;1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
InChI	InChI=1S/C16H30O7S.Na/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChI Key	WVFDILODTFJAPA-UHFFFAOYSA-M
Canonical SMILES	CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[Na+]
Molecular Formula	C16H29NaO7S
Wikipedia	dihexyl sodium sulfosuccinate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	388.451
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	16
Complexity	460.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 Q 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	388.153
Exact Mass	388.153
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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