SODIUM OLEYL SULFATE-SODIUM CETYL SULFATE MIXTURE

General Information

Mainterm	SODIUM OLEYL SULFATE-SODIUM CETYL SULFATE MIXTURE
CAS Reg.No.(or other ID)	8063-52-3
Regnum	177.1200

From www.fda.gov

Computed Descriptors

2D Structure
CID	6444198
IUPAC Name	disodium;hexadecyl sulfate;[(Z)-octadec-9-enyl] sulfate
InChI	InChI=1S/C18H36O4S.C16H34O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;;/h9-10H,2-8,11-18H2,1H3,(H,19,20,21);2-16H2,1H3,(H,17,18,19);;/q;;2*+1/p-2/b10-9-;;;
InChI Key	QQBMCNRNUZBNNF-BZKIHGKGSA-L
Canonical SMILES	CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCC=CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C34H68Na2O8S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	715.01
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	31
Complexity	627.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P D B g 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 A A A A A A C A C g g A I C A A A A A A C A A C B C A D A A A A A g A A A I C A A A A A g A A A I A A Q A A A A A E g A A I A A O A 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	150.0
Monoisotopic Mass	714.415
Exact Mass	714.415
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	46
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	4

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic sulfuric acids and derivatives
Subclass	Sulfuric acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Sulfuric acid monoesters
Alternative Parents	Organic cations Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic sodium salts Alkyl sulfates
Molecular Framework	Not available
Substituents	Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

From ClassyFire