Compound Identification
SMILES
COC(=O)C(CC1=NC2=C(NC1=O)C=C(Cl)C=C2)C(=NN)C(=O)NC1=C(C=C(Cl)C(C)=C1)S(O)(=O)=O
InChIKey
InChIKey=ZHOJXKTUXQOCGC-UHFFFAOYSA-N
Formula
C21H19Cl2N5O7S
Mass
556.37
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Benzenesulfonic acids and derivatives
- Level 5 p-Methylbenzenesulfonates
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Subclass
Benzenesulfonic acids and derivatives
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
p-Methylbenzenesulfonates
Alternative Parents
Quinoxalines 1-sulfo,2-unsubstituted aromatic compounds Anilides Benzenesulfonyl compounds N-arylamides Toluenes Chlorobenzenes Fatty acid esters Pyrazines Aryl chlorides Fatty amides Sulfonyls Organosulfonic acids Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Azacyclic compounds Hydrazones Organic oxides Carbonyl compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
P-methylbenzenesulfonate - Quinoxaline - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Anilide - 1-sulfo,2-unsubstituted aromatic compound - N-arylamide - Chlorobenzene - Fatty acid ester - Halobenzene - Toluene - Aryl chloride - Aryl halide - Fatty amide - Pyrazine - Fatty acyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Methyl ester - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrazone - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organochloride - Organosulfur compound - Organohalogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
External Descriptors
Not available