Compound Identification
SMILES
[Na+].[Na+].[Ca++].[O-]C(=O)C1=CC(N\N=C2/C(=O)C=CC3=CC=CC=C23)=C(C=C1Cl)S([O-])(=O)=O.[O-]C(=O)C1=CC(N\N=C2/C(=O)C=CC3=CC=CC=C23)=C(C=C1Cl)S([O-])(=O)=O
InChIKey
InChIKey=XQNJGOIUVORJSE-GNZPNTMQSA-J
Formula
C34H18CaCl2N4Na2O12S2
Mass
895.61
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
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Superclass
Benzenoids
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Class
Benzene and substituted derivatives
-
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
-
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
4-sulfobenzoic acids
Alternative Parents
2-halobenzoic acids Naphthalenes Halobenzoic acids 1-sulfo,2-unsubstituted aromatic compounds Benzoic acids Benzenesulfonyl compounds Phenylhydrazines 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Sulfonyls Organosulfonic acids Carboxylic acid salts Cyclic ketones Organic metal halides Hydrazones Organic calcium salts Organochlorides Hydrocarbon derivatives Organic oxides Organic sodium salts Organic cations
Molecular Framework
Not available
Substituents
4-sulfobenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Naphthalene - Benzoic acid - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Benzoic acid or derivatives - Arylsulfonic acid or derivatives - Benzoyl - Phenylhydrazine - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Vinylogous halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Ketone - Carboxylic acid salt - Cyclic ketone - Organic calcium salt - Organic metal halide - Organic alkali metal salt - Carboxylic acid derivative - Carboxylic acid - Hydrazone - Organic salt - Organic sodium salt - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic cation - Aromatic homopolycyclic 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