2-HYDROXYETHANESULFONIC ACID MALEATE, DISODIUM

General Information

Mainterm	2-HYDROXYETHANESULFONIC ACID MALEATE, DISODIUM
CAS Reg.No.(or other ID)	51678-73-0
Regnum	175.105

From www.fda.gov

Computed Descriptors

2D Structure
CID	71587163
IUPAC Name	disodium;2-[(Z)-4-oxo-4-(2-sulfonatoethoxy)but-2-enoyl]oxyethanesulfonate
InChI	InChI=1S/C8H12O10S2.2Na/c9-7(17-3-5-19(11,12)13)1-2-8(10)18-4-6-20(14,15)16;;/h1-2H,3-6H2,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2/b2-1-;;
InChI Key	JLENFXNEJHBCBA-UAIGNFCESA-L
Canonical SMILES	C(CS(=O)(=O)[O-])OC(=O)C=CC(=O)OCCS(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C8H10Na2O10S2
Wikipedia	disodium maleoyl diisethionate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	376.258
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Complexity	481.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 Q A A A A A C A C k w A K A C A A A B A K I A C D S C H B A A A A A A A A I C A A A A E A A B A A A I A A C E A A A A A A A I Y 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 = =
Topological Polar Surface Area	184.0
Monoisotopic Mass	375.951
Exact Mass	375.951
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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	3

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	Organic cations Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Enoate esters 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 - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Organic alkali metal salt - Organic oxygen compound - Carbonyl group - Organosulfur compound - Organic oxide - Organooxygen compound - 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