Compound Identification
SMILES
COC(=O)C1=CC(SC2=C(C)C(=O)CC(=O)C2COCCO)=CC=C1
InChIKey
InChIKey=MASQZFOITMYXMH-UHFFFAOYSA-N
Formula
C18H20O6S
Mass
364.41
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
- Superclass Benzenoids
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Sulfanylbenzoic acids and derivatives
Direct Parent
M-sulfanylbenzoic acids and derivatives
Alternative Parents
Benzoic acid esters M-benzoquinones Benzoyl derivatives Aryl thioethers Cyclohexenones Beta-diketones Vinylogous thioesters Methyl esters Thioenol ethers Sulfenyl compounds Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoate ester - M-sulfanylbenzoic acid or derivatives - Aryl thioether - Benzoyl - Quinone - M-benzoquinone - Cyclohexenone - 1,3-diketone - Vinylogous thioester - 1,3-dicarbonyl compound - Methyl ester - Carboxylic acid ester - Cyclic ketone - Ketone - Thioenolether - Carboxylic acid derivative - Dialkyl ether - Ether - Sulfenyl compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Primary alcohol - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as m-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
External Descriptors
Not available