Compound Identification
SMILES
OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O.CCCC1=NC2=CC=CC=C2C(N)=C1CC
InChIKey
InChIKey=GEEVDIALNBBSFP-UHFFFAOYSA-N
Formula
C21H24N2O6S
Mass
432.49
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzenesulfonic acids and derivatives
-
Level 5
Sulfobenzoic acids
- Level 6 3-sulfobenzoic acids
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Level 5
Sulfobenzoic acids
-
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
Sulfobenzoic acids
Direct Parent
3-sulfobenzoic acids
Alternative Parents
Sulfosalicylic acids and derivatives 4-aminoquinolines Salicylic acids 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Aminopyridines and derivatives Vinylogous acids Sulfonyls Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives Primary amines
Molecular Framework
Not available
Substituents
3-sulfobenzoic acid - Sulfosalicylic acid or derivatives - 4-aminoquinoline - Aminoquinoline - Hydroxybenzoic acid - Quinoline - Salicylic acid or derivatives - Salicylic acid - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Aminopyridine - Pyridine - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous acid - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.
External Descriptors
Not available