Compound Identification
SMILES
CCC1=CC=C(C=CC2=NC=C(N2CCOS(=O)(=O)C2=CC=C(C)C=C2)[N+]([O-])=O)C=C1
InChIKey
InChIKey=MRVLYAFQCQRVON-UHFFFAOYSA-N
Formula
C22H23N3O5S
Mass
441.5
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
-
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 Tosyl compounds Arylsulfonic acids and derivatives Benzenesulfonyl compounds Styrenes 1,2,5-trisubstituted imidazoles Nitroimidazoles Nitroaromatic compounds Organosulfonic acid esters N-substituted imidazoles Sulfonyls Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
P-methylbenzenesulfonate - Benzenesulfonate ester - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Trisubstituted imidazole - 1,2,5-trisubstituted-imidazole - Nitroaromatic compound - Styrene - Nitroimidazole - Toluene - Organosulfonic acid ester - N-substituted imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Imidazole - Azole - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteromonocyclic 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