Compound Identification
SMILES
CC1=CC=C(C=C1)S([O-])(=O)=O.CC[N+](C)(C)CC1=CC=CC=C1Br
InChIKey
InChIKey=KVWNWTZZBKCOPM-UHFFFAOYSA-M
Formula
C18H24BrNO3S
Mass
414.36
Taxonomic Classification
Taxonomy Tree
-
Kingdom
Organic compounds
-
Superclass
Benzenoids
-
Class
Benzene and substituted derivatives
-
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
Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Benzylamines Phenylmethylamines Bromobenzenes Aralkylamines Aryl bromides Tetraalkylammonium salts Sulfonyls Organosulfonic acids Organopnictogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives
Molecular Framework
Not available
Substituents
P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzylamine - Phenylmethylamine - Bromobenzene - Halobenzene - Aralkylamine - Toluene - Aryl bromide - Aryl halide - Tetraalkylammonium salt - Quaternary ammonium salt - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Organic salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic 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
CHEBI:3173 : quaternary ammonium salt - organosulfonate salt