4-Bromo-1-(toluene-4-sulfonyl)-1H-indole - ≥98% , CAS No.90481-72-4

CAS: 90481-72-4 Cat. No.: B939663 Molecular Weight: 350.200

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C2C=CC=C3Br
• IUPAC Name: 4-bromo-1-(4-methylphenyl)sulfonylindole
• InChIKey: LLWDHSQCZPPQDY-UHFFFAOYSA-N
• INCHI: 1S/C15H12BrNO2S/c1-11-5-7-12(8-6-11)20(18,19)17-10-9-13-14(16)3-2-4-15(13)17/h2-10H,1H3
• Molecular Weight: 350.200

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: Tosyl compounds Indoles Benzenesulfonyl compounds Substituted pyrroles Aryl bromides Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tosyl compound - Indole - Benzenesulfonyl group - Indole or derivatives - Toluene - Aryl bromide - Aryl halide - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic 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: 350.200 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 348.977 Da
• Monoisotopic Mass: 348.977 Da
• Topological Polar Surface Area: 47.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 439.000
• 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