Compound Identification
SMILES
COC1=CC=CC=C1C=CC1=NC=C(N1CCOS(=O)(=O)C1=CC=C(C)C=C1)[N+]([O-])=O
InChIKey
InChIKey=ABDVADAEQDAKHN-UHFFFAOYSA-N
Formula
C21H21N3O6S
Mass
443.47
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
Subclass
Benzenesulfonic acids and derivatives
- Level 5 Benzenesulfonate esters
-
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
Not available
Direct Parent
Benzenesulfonate esters
Alternative Parents
p-Methylbenzenesulfonates Tosyl compounds Arylsulfonic acids and derivatives Benzenesulfonyl compounds 1,2,5-trisubstituted imidazoles Styrenes Phenoxy compounds Anisoles Methoxybenzenes Nitroaromatic compounds Nitroimidazoles Alkyl aryl ethers Organosulfonic acid esters N-substituted imidazoles Sulfonyls Heteroaromatic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Organic salts Organonitrogen compounds Organopnictogen compounds Organic oxides Organic cations
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
P-methylbenzenesulfonate - Benzenesulfonate ester - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Nitroaromatic compound - Anisole - 1,2,5-trisubstituted-imidazole - Phenoxy compound - Trisubstituted imidazole - Methoxybenzene - Styrene - Phenol ether - Nitroimidazole - Alkyl aryl ether - Toluene - Organosulfonic acid ester - N-substituted imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Imidazole - Heteroaromatic compound - Sulfonyl - Azole - Organic nitro compound - C-nitro compound - Ether - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic salt - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen 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