SULFOSUCCINIC ACID 4-ESTER WITH POLYETHYLENE GLYCOL DODECYL ETHER,DISODIUM SALT

General Information

Mainterm	SULFOSUCCINIC ACID 4-ESTER WITH POLYETHYLENE GLYCOL DODECYL ETHER,DISODIUM SALT
CAS Reg.No.(or other ID)	39354-45-5
Regnum	175.105 178.3400

From www.fda.gov

Computed Descriptors

2D Structure
CID	62904
IUPAC Name	disodium;4-(2-dodecoxyethoxy)-4-oxo-2-sulfonatobutanoate
InChI	InChI=1S/C18H34O8S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-17(19)15-16(18(20)21)27(22,23)24;;/h16H,2-15H2,1H3,(H,20,21)(H,22,23,24);;/q;2*+1/p-2
InChI Key	ZZTKVOKJMCZYBC-UHFFFAOYSA-L
Canonical SMILES	CCCCCCCCCCCCOCCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C18H32Na2O8S

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	454.486
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	17
Complexity	479.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P D 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 B A B I A A A A C A A A E A A A C 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	141.0
Monoisotopic Mass	454.161
Exact Mass	454.161
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	3

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Thia fatty acids
Alternative Parents	Carboxylic acid esters Fatty acid esters Carboxylic acids Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Dicarboxylic acids and derivatives Sulfonyls Organosulfonic acids Carboxylic acid salts Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Thia fatty acid - Dicarboxylic acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Carboxylic acid ester - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Organic alkali metal salt - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organosulfur compound - Organic sodium salt - Organic salt - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.

From ClassyFire