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

General Information

Mainterm	1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propen-1-yl)amino]-, ammonium salt (1:1)
CAS Reg.No.(or other ID)	58374-69-9
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	6850854
IUPAC Name	azanium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
InChI	InChI=1S/C7H13NO4S.H3N/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);1H3
InChI Key	BQMNFPBUAQPINY-UHFFFAOYSA-N
Canonical SMILES	CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[NH4+]
Molecular Formula	C7H16N2O4S
Wikipedia	ammonium acryloyldimethyltaurate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	224.275
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	286.0
CACTVS Substructure Key Fingerprint	A A A D c e B j O 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 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	95.7
Monoisotopic Mass	224.083
Exact Mass	224.083
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	Secondary carboxylic acid amides Amines Quaternary ammonium salts Organic cations Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Sulfonyls Acrylic acids and derivatives Carbonyl compounds Organic salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Quaternary ammonium salt - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Amine - Carbonyl group - Organic salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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