Compound Identification
SMILES
CNCCC1=CNC2=CC=CC=C12.OC(=O)C1=C(O)C=CC(=C1)S(O)(=O)=O
InChIKey
InChIKey=RSDLJUGOOWYSHN-UHFFFAOYSA-N
Formula
C18H20N2O6S
Mass
392.43
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
-
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 Salicylic acids Benzoic acids Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Sulfonyls Organosulfonic acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
3-sulfobenzoic acid - Sulfosalicylic acid or derivatives - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Benzoic acid - Arylsulfonic acid or derivatives - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxide - 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