Compound Identification
SMILES
COC1=CC=C(C=C1)C(=O)NN=CC1=CC=C(OS(=O)(=O)C2=CC(=C(C)C=C2)[N+]([O-])=O)C=C1
InChIKey
InChIKey=MIHFCFGUHCXDCG-UHFFFAOYSA-N
Formula
C22H19N3O7S
Mass
469.47
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 Arylsulfonic acids and derivatives Benzenesulfonyl compounds Benzoic acids and derivatives Nitrobenzenes Nitrotoluenes Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Organosulfonic acid esters Sulfonyls Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organic oxoazanium compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides Organic salts Organic zwitterions
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
P-methylbenzenesulfonate - Benzenesulfonate ester - Arylsulfonic acid or derivatives - Benzoic acid or derivatives - Nitrobenzene - Nitrotoluene - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic zwitterion - Organic oxygen compound - 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