Compound Identification
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.COC1=CC2=C(NC(C)=C2CCC2=NCCN2)C=C1
InChIKey
InChIKey=NFDYGBRZQRFULD-UHFFFAOYSA-N
Formula
C22H27N3O4S
Mass
429.54
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzenesulfonic acids and derivatives
- Level 5 p-Methylbenzenesulfonates
-
Subclass
Benzenesulfonic acids and derivatives
-
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 3-alkylindoles 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Anisoles Alkyl aryl ethers Substituted pyrroles Imidolactams Sulfonyls Organosulfonic acids Imidazolines Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Organic oxides Amines Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - 3-alkylindole - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Indole - Indole or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Anisole - Phenol ether - Alkyl aryl ether - Toluene - Substituted pyrrole - Imidolactam - 2-imidazoline - Heteroaromatic compound - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organoheterocyclic compound - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid amidine - Amidine - Ether - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur 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