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4-BROMO-3-(CHLOROSULFONYL)BENZOIC ACID - ≥97%, high purity , CAS No.50803-23-1
Basic Description
Specifications & Purity
≥97%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzenesulfonyl compounds
Intermediate Tree Nodes
Benzenesulfonyl halides
Direct Parent
Benzenesulfonyl chlorides
Alternative Parents
Halobenzoic acids 4-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzenesulfonyl chloride - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Sulfonyl halide - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
4-bromo-3-chlorosulfonylbenzoic acid
INCHI
InChI=1S/C7H4BrClO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
MDITWYHGSGANSP-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Br
Isomeric SMILES
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Br
PubChem CID
3737373
Molecular Weight
299.53
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
299.530 g/mol
XLogP3
2.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
297.87 Da
Monoisotopic Mass
297.87 Da
Topological Polar Surface Area
79.800 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
323.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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