Color Index (CI Pigment Yellow 212 Chemical Name: Benzoic acid, 2-((4,5-dihydro -3-methyl -5-oxo -1-(3-sulfophenyl-1H-py

General Information

Mainterm	Color Index (CI Pigment Yellow 212 Chemical Name: Benzoic acid, 2-((4,5-dihydro -3-methyl -5-oxo -1-(3-sulfophenyl-1H-py
CAS Reg.No.(or other ID)	250640-73-4
Regnum

From www.fda.gov

Computed Descriptors

2D Structure
CID	13007014
IUPAC Name	strontium;2-[[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
InChI	InChI=1S/C17H14N4O6S.Sr/c1-10-15(19-18-14-8-3-2-7-13(14)17(23)24)16(22)21(20-10)11-5-4-6-12(9-11)28(25,26)27;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);/q;+2/p-2
InChI Key	HAISNUCKWZSOLF-UHFFFAOYSA-L
Canonical SMILES	CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)[O-])C3=CC(=CC=C3)S(=O)(=O)[O-].[Sr+2]
Molecular Formula	C17H12N4O6SSr

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	487.985
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Complexity	771.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 u A B A A A A A B 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 Q I A A A A D C j B 2 A Q y y Y I A A A K q A y X y W H D S B E A l A g A a i B m w b M g I Z j r A l Z G U M Y x m z A H I y c e Y y C C O A A A A A C A C A A A A A A A A Q A Q A A A A A A A A A A A = =
Topological Polar Surface Area	163.0
Monoisotopic Mass	487.953
Exact Mass	487.953
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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 Pyrazolones Sulfonyls Benzoic acids Hydrocarbon derivatives Organic salts Organic oxides Benzenesulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organic cations Organosulfonic acids Benzoyl derivatives Carboxylic acid salts Carbonyl compounds Carboxylic acids 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 - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Pyrazoline - Azo compound - Carboxylic acid salt - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic salt - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - 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