4-Bromo-3-[(dimethylamino)sulfonyl]benzoic acid - ≥95% , CAS No.473477-03-1

CAS: 473477-03-1 Cat. No.: B1033336 Molecular Weight: 308.150 EC Number: 885-633-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)Br
• IUPAC Name: 4-bromo-3-(dimethylsulfamoyl)benzoic acid
• InChIKey: BJOWPZCLJYDDMY-UHFFFAOYSA-N
• INCHI: 1S/C9H10BrNO4S/c1-11(2)16(14,15)8-5-6(9(12)13)3-4-7(8)10/h3-5H,1-2H3,(H,12,13)
• Molecular Weight: 308.150

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Halobenzoic acids 4-halobenzoic acids Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - 4-halobenzoic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Bromobenzene - Halobenzene - Organosulfonic acid amide - Aryl halide - Aryl bromide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Organosulfur compound - Organohalogen compound - Organobromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 308.150 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 306.951 Da
• Monoisotopic Mass: 306.951 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 362.000
• 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