Compound Identification
SMILES
CC1=CC(CC2OC3=C(Br)C=C(F)C=C3C=C2)=C(C=C1)S(O)(=O)=O
InChIKey
InChIKey=GTPAEDVQXQPUPP-UHFFFAOYSA-N
Formula
C17H14BrFO4S
Mass
413.26
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
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Subclass
Benzenesulfonic acids and derivatives
- Level 5 p-Methylbenzenesulfonates
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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
p-Methylbenzenesulfonates
Alternative Parents
1-benzopyrans Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Toluenes Alkyl aryl ethers Aryl fluorides Aryl bromides Sulfonyls Organosulfonic acids Oxacyclic compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
P-methylbenzenesulfonate - Benzopyran - 1-benzopyran - Benzenesulfonyl group - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Alkyl aryl ether - Toluene - Aryl bromide - Aryl fluoride - Aryl halide - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.
External Descriptors
Not available