Compound Identification
SMILES
CC1=NN(C(=O)C1N=NC1=C(C=C(C=C1)S(O)(=O)=O)C(O)=O)C1=CC=C(C=C1)C1=CC=C(NC(=O)NC2=CC=C(C=C2)C2=CC=C(C=C2)N2N=C(C)C(N=NC3=C(C=C(C=C3)S(O)(=O)=O)C(O)=O)C2=O)C=C1
InChIKey
InChIKey=XYABAKACYLPOJK-UHFFFAOYSA-N
Formula
C47H36N10O13S2
Mass
1012.98
Taxonomic Classification
Taxonomy Tree
-
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 3-sulfobenzoic acids
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Level 5
Sulfobenzoic acids
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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
Biphenyls and derivatives Alpha amino acids and derivatives N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Pyrazolones Sulfonyls Organosulfonic acids Ureas Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
3-sulfobenzoic acid - Biphenyl - Alpha-amino acid or derivatives - N-phenylurea - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Pyrazolinone - Pyrazoline - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Azo compound - Urea - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic 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