hydroxysulfoacetic acid, disodium salt

General Information

Mainterm	hydroxysulfoacetic acid, disodium salt
CAS Reg.No.(or other ID)	29736-24-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	44624730
IUPAC Name	disodium;2-hydroxy-2-sulfonatoacetate
InChI	InChI=1S/C2H4O6S.2Na/c3-1(4)2(5)9(6,7)8;;/h2,5H,(H,3,4)(H,6,7,8);;/q;2*+1/p-2
InChI Key	AJXNWWLXMKDNHF-UHFFFAOYSA-L
Canonical SMILES	C(C(=O)[O-])(O)S(=O)(=O)[O-].[Na+].[Na+]
Molecular Formula	C2H2Na2O6S
Wikipedia	disodium α-sulfoglycolate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	200.072
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	177.0
CACTVS Substructure Key Fingerprint	A A A D c Q B A O 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 C A A A A A C k w A K A C A A A A g I I A A C Q C H J A A A A A A A A A A A B A A A A B E A A A A A A A A A A A A A A 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 = =
Topological Polar Surface Area	126.0
Monoisotopic Mass	199.937
Exact Mass	199.937
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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	Organic acids and derivatives
Class	Organic sulfonic acids and derivatives
Subclass	Organosulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Organosulfonic acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Sulfonyls Organic cations Carboxylic acids Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic salt - Organic sodium salt - Organic cation - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

From ClassyFire