1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-, calcium salt (2:1)

General Information

Mainterm	1-Propanesulfonic acid, 2-methyl-2-[(1-oxo-2-propenyl)amino]-, calcium salt (2:1)
CAS Reg.No.(or other ID)	95176-15-1
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	72941626
IUPAC Name	calcium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
InChI	InChI=1S/2C7H13NO4S.Ca/c21-4-6(9)8-7(2,3)5-13(10,11)12;/h24H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);/q;;+2/p-2
InChI Key	BEBLEPZOMMWNIF-UHFFFAOYSA-L
Canonical SMILES	CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.CC(C)(CS(=O)(=O)[O-])NC(=O)C=C.[Ca+2]
Molecular Formula	C14H24CaN2O8S2
Wikipedia	calcium 2-acrylamido-2-methylpropanesulfonate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	452.55
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Complexity	286.0
CACTVS Substructure Key Fingerprint	A A A D c e B z P A B g A A 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 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	189.0
Monoisotopic Mass	452.06
Exact Mass	452.06
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
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	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	Secondary carboxylic acid amides Organic calcium salts Organic cations Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Sulfonyls Acrylic acids and derivatives Carbonyl compounds Organonitrogen compounds
Molecular Framework	Not available
Substituents	Acrylic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic calcium salt - Carbonyl group - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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