Compound Identification
SMILES
NC1=NC(NC2=CC=CC3=C2C(=O)\C(=N/NC2=C(C=C4CCCC4=C2)S(O)(=O)=O)C(=C3)S(O)(=O)=O)=NC(NC2=C(C=CC(=C2)S(O)(=O)=O)C(O)=O)=N1
InChIKey
InChIKey=RQXDWACFOQEVMU-PNEAAFPUSA-N
Formula
C29H24N8O12S3
Mass
772.74
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
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Subclass
Benzenesulfonic acids and derivatives
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Level 5
Sulfobenzoic acids
- Level 6 4-sulfobenzoic acids
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Level 5
Sulfobenzoic acids
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Subclass
Benzenesulfonic acids and derivatives
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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
4-sulfobenzoic acids
Alternative Parents
Naphthalenes 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Indanes Benzoic acids Aniline and substituted anilines Phenylhydrazines Aryl ketones Benzoyl derivatives Aminotriazines 1,3,5-triazines Vinylogous amides Sulfonyls Organosulfonic acids Heteroaromatic compounds Amino acids Azacyclic compounds Hydrazones Carboxylic acids Secondary amines Organic oxides Primary amines Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
4-sulfobenzoic acid - Naphthalene - Benzenesulfonyl group - Indane - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid - Phenylhydrazine - Aniline or substituted anilines - Benzoyl - Aryl ketone - Amino-1,3,5-triazine - Aminotriazine - 1,3,5-triazine - Triazine - Heteroaromatic compound - Vinylogous amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Ketone - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Hydrazone - Primary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 4-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 4-position of the benzene group.
External Descriptors
Not available