4-Bromomethylbenzenesulfonamide - ≥95% , CAS No.40724-47-8

CAS: 40724-47-8 Cat. No.: B727344 Molecular Weight: 250.12 EC Number: 192-546-2 PubChem CID: 13154500

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528760703
• Canonical Smiles: C1=CC(=CC=C1CBr)S(=O)(=O)N
• IUPAC Name: 4-(bromomethyl)benzenesulfonamide
• InChIKey: QNJHTLTUBNXLFS-UHFFFAOYSA-N
• INCHI: 1S/C7H8BrNO2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5H2,(H2,9,10,11)
• Isomeric SMILES: C1=CC(=CC=C1CBr)S(=O)(=O)N
• PubChem CID: 13154500
• Molecular Weight: 250.12

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: Benzenesulfonyl compounds Benzyl bromides Organosulfonamides Aminosulfonyl compounds Organobromides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzyl bromide - Benzyl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organic oxygen compound - Alkyl bromide - Organosulfur compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - 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: 250.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 248.946 Da
• Monoisotopic Mass: 248.946 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 226.000
• 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