4,5-DICHLORO-2-((5-HYDROXY-3-METHYL-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL)AZO)BENZENESULFONIC ACID, CALCIUM SALT(1:1)

General Information

Mainterm	4,5-DICHLORO-2-((5-HYDROXY-3-METHYL-1-(3-SULFOPHENYL)-1H-PYRAZOL-4-YL)AZO)BENZENESULFONIC ACID, CALCIUM SALT(1:1)
CAS Reg.No.(or other ID)	65212-77-3
Regnum	178.3297

From www.fda.gov

Computed Descriptors

2D Structure
CID	174091
IUPAC Name	calcium;4,5-dichloro-2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonate
InChI	InChI=1S/C16H12Cl2N4O7S2.Ca/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26;/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2
InChI Key	KJAXOZTWNHRZQG-UHFFFAOYSA-L
Canonical SMILES	CC1=NN(C(=O)C1N=NC2=CC(=C(C=C2S(=O)(=O)[O-])Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)[O-].[Ca+2]
Molecular Formula	C16H10CaCl2N4O7S2

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	545.375
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Complexity	950.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 u A B m A A g A A A A A A A A A A A A A A Q A A A A A w Y A A A A A A A A A A B Q A A A H g Y I A A A A C C r B 0 C Q y w Y I A A A K q A S V y U H D S B E A h B w A a i l 2 w Z o g I Y D L B k 5 G U I A x g j A D I y A c Q A A A A A A J A A D I A A Q Q A B I A A Z A A C C A A A A A A A A A = =
Topological Polar Surface Area	189.0
Monoisotopic Mass	543.899
Exact Mass	543.899
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organic calcium salts Pyrazolones Sulfonyls Organic cations Hydrocarbon derivatives Organochlorides Aryl chlorides Organic oxides Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids Dichlorobenzenes Organic metal halides Carbonyl compounds Azacyclic compounds Azo compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alpha-amino acid or derivatives - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metal halide - Organic calcium salt - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic salt - Organic cation - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

From ClassyFire