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
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
-
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
Alpha amino acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Toluenes Chlorobenzenes Pyrazolones Aryl chlorides Sulfonyls Organosulfonic acids Azo compounds Organic metal halides Organic calcium salts Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
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