Compound Identification
SMILES
COC1=C(OS(=O)(=O)C2=CC=C(C)C=C2)C(C(CC(O)=O)C(O)=O)=C(CCC(O)=O)C=C1
InChIKey
InChIKey=BSANVJVJEYSFQT-UHFFFAOYSA-N
Formula
C21H22O10S
Mass
466.46
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
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
-
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 Phenylpropanoic acids Tosyl compounds Tricarboxylic acids and derivatives Arylsulfonic acids and derivatives Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonic acid esters Sulfonyls Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonate ester - P-methylbenzenesulfonate - 3-phenylpropanoic-acid - Tosyl compound - Benzenesulfonyl group - Arylsulfonic acid or derivatives - Tricarboxylic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - 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