Compound Identification
SMILES
CC1=CC=C(C=C1)S(O)(=O)=O.COCC1=NN2C(=N1)N=C(C)C=C2SCC1=C(N2[C@@H](SC1)C(N)C2=O)C(=O)OCOC(=O)C(C)(C)C
InChIKey
InChIKey=LXMWUQBUKRKSPS-PBCDJRLTSA-N
Formula
C29H36N6O9S3
Mass
708.82
Taxonomic Classification
Taxonomy Tree
-
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
Tosyl compounds Alpha amino acids and derivatives Triazolopyrimidines 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Cephems Acylals Alkylarylthioethers 1,3-thiazines Pyrimidines and pyrimidine derivatives Dicarboxylic acids and derivatives Triazoles Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Enoate esters Heteroaromatic compounds Azetidines Dialkyl ethers Thiohemiaminal derivatives Azacyclic compounds Dialkylthioethers Acetals Sulfenyl compounds Organopnictogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives Monoalkylamines
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Alpha-amino acid or derivatives - Tosyl compound - Arylsulfonic acid or derivatives - Cephem - Benzenesulfonyl group - Triazolopyrimidine - 1-sulfo,2-unsubstituted aromatic compound - Aryl thioether - Toluene - Acylal - Alkylarylthioether - Meta-thiazine - Dicarboxylic acid or derivatives - Pyrimidine - Azole - Beta-lactam - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Tertiary carboxylic acid amide - Triazole - 1,2,4-triazole - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxamide group - Amino acid or derivatives - Lactam - Azetidine - Carboxylic acid ester - Sulfenyl compound - Dialkylthioether - Organoheterocyclic compound - Acetal - Azacycle - Hemithioaminal - Thioether - Ether - Dialkyl ether - Carboxylic acid derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Primary amine - Organic oxygen compound - Amine - 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