Structure Information
Structure

Compound Identification

SMILES

[Ca++].CC1=NN(C(=O)C1N=Nc1cc(C)c(Cl)cc1S([O-])(=O)=O)c1ccc(C)cc1

InChIKey

InChIKey=XHSNZDADRRITDT-UHFFFAOYSA-M

Formula

C18H16CaClN4O4S

Mass

459.94

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Taxonomic Classification

Taxonomy Tree

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

Molecular Framework

Aromatic heteromonocyclic compounds

Substituents

P-methylbenzenesulfonate - Alpha-amino acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Halobenzene - Chlorobenzene - Pyrazolinone - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrazoline - Azo compound - Organic calcium salt - Organic metal halide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Organic cation - Aromatic heteromonocyclic 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

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