Compound Identification
SMILES
CC1OCC2OC(C)OC(C(COC(=O)C3=CC=C(C=C3)[N+]([O-])=O)OS(C)(=O)=O)C2O1
InChIKey
InChIKey=RGKCCCRRYBJZOP-UHFFFAOYSA-N
Formula
C18H23NO11S
Mass
461.44
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
- Subclass Benzoic acids and derivatives
-
Class
Benzene and substituted derivatives
-
Superclass
Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzoic acids and derivatives
Alternative Parents
Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Sulfonic acid esters 1,3-dioxanes Organosulfonic acid esters Sulfonyls Methanesulfonates Carboxylic acid esters Organic oxoazanium compounds Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Acetals Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Meta-dioxane - Sulfonic acid ester - Organosulfonic acid ester - Methanesulfonate - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Acetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
External Descriptors
Not available