BUTYL OLEATE, SULFATED, SODIUM SALT

General Information

Mainterm	BUTYL OLEATE, SULFATED, SODIUM SALT
CAS Reg.No.(or other ID)	42808-36-6
Regnum	176.170 172.270

From www.fda.gov

Computed Descriptors

2D Structure
CID	23678412
IUPAC Name	sodium;(1-butoxy-1-oxooctadecan-9-yl) sulfate
InChI	InChI=1S/C22H44O6S.Na/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2;/h21H,3-20H2,1-2H3,(H,24,25,26);/q;+1/p-1
InChI Key	RNLRJGXXUNHQLP-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)[O-].[Na+]
Molecular Formula	C22H43NaO6S
Wikipedia	sodium butyl 9-(sulfooxy)stearate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	458.63
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	22
Complexity	479.0
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 A A A A A A C B S g g A I C C A A A B A A I A A C Q C D A 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 G I y K C 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	101.0
Monoisotopic Mass	458.268
Exact Mass	458.268
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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 Monocarboxylic acids and derivatives Organic cations Hydrocarbon derivatives Organic oxides Organic sodium salts Alkyl sulfates Carbonyl compounds Sulfuric acid monoesters
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Sulfuric acid monoester - Sulfate-ester - Alkyl sulfate - Sulfuric acid ester - Organic sulfuric acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organic salt - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - 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