Compound Identification
SMILES
CC1=CC=C(C=C1)S([O-])(=O)=O.C[N+]1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C#N
InChIKey
InChIKey=FAXNMCLWXATVPX-UHFFFAOYSA-M
Formula
C21H18N2O5S
Mass
410.44
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
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
-
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
Tosyl compounds Phenol esters Pyridinecarboxylic acids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Phenoxy compounds Benzonitriles N-methylpyridinium compounds Pyridinium derivatives Sulfonyls Organosulfonic acids Heteroaromatic compounds Carboxylic acid esters Nitriles Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Tosyl compound - Phenol ester - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Benzenesulfonyl group - Phenoxy compound - Benzonitrile - Toluene - N-methylpyridinium - Pyridine - Pyridinium - Heteroaromatic compound - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Cyanide - 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