Compound Identification
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.CN1C2CCC1CC(C2)OC1=NN=C(S1)C1=CC2=C(C=CN2)C=C1
InChIKey
InChIKey=POCSJMRXGNQSHW-UHFFFAOYSA-N
Formula
C25H28N4O4S2
Mass
512.64
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 Tropane alkaloids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Indoles Alkyl aryl ethers Piperidines N-alkylpyrrolidines Thiadiazoles Sulfonyls Heteroaromatic compounds Pyrroles Organosulfonic acids Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Indole - Benzenesulfonyl group - Indole or derivatives - Tropane alkaloid - 1-sulfo,2-unsubstituted aromatic compound - Alkyl aryl ether - Toluene - Piperidine - N-alkylpyrrolidine - Azole - Heteroaromatic compound - Pyrrole - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Thiadiazole - Tertiary amine - Tertiary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Amine - Organosulfur compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen 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