Compound Identification
SMILES
COC1=C(OS(=O)(=O)C2=CC(=C(C)C=C2)[N+]([O-])=O)C=CC(C=NNC(=O)C2=CC=C(N)C=C2)=C1
InChIKey
InChIKey=VTICMEXLZCZWPH-UHFFFAOYSA-N
Formula
C22H20N4O7S
Mass
484.48
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
- Level 5 Benzenesulfonate esters
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Subclass
Benzenesulfonic acids and derivatives
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Class
Benzene and substituted derivatives
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Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzenesulfonate esters
Alternative Parents
p-Methylbenzenesulfonates Aminobenzoic acids and derivatives Arylsulfonic acids and derivatives Benzenesulfonyl compounds Nitrobenzenes Nitrotoluenes Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Aniline and substituted anilines Alkyl aryl ethers Organosulfonic acid esters Sulfonyls Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
P-methylbenzenesulfonate - Benzenesulfonate ester - Aminobenzoic acid or derivatives - Nitrobenzene - Nitrotoluene - Benzoic acid or derivatives - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Nitroaromatic compound - Aniline or substituted anilines - Benzoyl - Toluene - Alkyl aryl ether - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic salt - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
External Descriptors
Not available