1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propen-1-yl)amino]-, sodium salt (1:1)

General Information

Mainterm	1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propen-1-yl)amino]-, sodium salt (1:1)
CAS Reg.No.(or other ID)	5165-97-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	23665719
IUPAC Name	sodium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
InChI	InChI=1S/C7H13NO4S.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChI Key	FWFUWXVFYKCSQA-UHFFFAOYSA-M
Canonical SMILES	CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[Na+]
Molecular Formula	C7H12NNaO4S
Wikipedia	sodium acryloyldimethyltaurate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	229.226
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	304.0
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 H g Q Q A A A A D I i F w A C C A A L A A A K I A C F S E H D A A A A A A A A I A A A A A E A A A A A A A A A A A A A A F A C A A I 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	94.7
Monoisotopic Mass	229.038
Exact Mass	229.038
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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	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	Organopnictogen compounds Secondary carboxylic acid amides Sulfonyls Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Organic sodium salts Acrylic acids and derivatives Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic alkali metal salt - Carbonyl group - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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