3-Bromodibenzothiophene 5,5-Dioxide - ≥98% , CAS No.116668-69-0

CAS: 116668-69-0 Cat. No.: B405703 Molecular Weight: 295.15

GRADE & PURITY ≥98%

Synonyms

3-Bromodibenzothiophene Sulfone|3-Bromodibenzosulfolane

Storage

Room temperature

Specifications

Synonyms

3-Bromodibenzothiophene Sulfone | 3-Bromodibenzosulfolane

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504769049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769049
• Canonical Smiles: C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=C(C=C3)Br
• IUPAC Name: 3-bromodibenzothiophene 5,5-dioxide
• InChIKey: XHRCPNQYOKMDIP-UHFFFAOYSA-N
• INCHI: 1S/C12H7BrO2S/c13-8-5-6-10-9-3-1-2-4-11(9)16(14,15)12(10)7-8/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(S2(=O)=O)C=C(C=C3)Br
• Molecular Weight: 295.15
• Reaxy-Rn: 177958
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=177958&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass Dibenzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: Dibenzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzothiophene-5,5-dioxides
• Alternative Parents: Benzenoids Aryl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene-5,5-dioxide - Benzenoid - Aryl halide - Aryl bromide - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzothiophene-5,5-dioxides. These are organic aromatic compounds containing a dibenzothiophene disubstituted at the 5-position with two dioxide groups.
• 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

• Melt Point(°C): 228 °C
• Molecular Weight: 295.150 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 293.935 Da
• Monoisotopic Mass: 293.935 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 373.000
• 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