3,7-Dibromodibenzothiophene 5,5-Dioxide - ≥97% , CAS No.83834-12-2

CAS: 83834-12-2 Cat. No.: D155643 Molecular Weight: 374.05 EC Number: 684-966-4

GRADE & PURITY ≥97%

Synonyms

MFCD00227704 | 3,7-Dibromodibenzo[b,d]thiophene 5,5-dioxide | 3,7-dibromodibenzothiophene dioxide | LUDZJVZEBHTEBB-UHFFFAOYSA-N | 3,7-dibromodibenzothiophene-S,S-dioxide | AS-83308 | SCHEMBL1326395 | AKOS024428464 | 3,7-dibromodibenzothiophene-5,5-dioxide

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00227704 | 3, 7-Dibromodibenzo[b, d]thiophene 5, 5-dioxide | 3, 7-dibromodibenzothiophene dioxide | LUDZJVZEBHTEBB-UHFFFAOYSA-N | 3, 7-dibromodibenzothiophene-S, S-dioxide | AS-83308 | SCHEMBL1326395 | AKOS024428464 | 3, 7-dibromodibenzothiophene-5, 5-dioxide

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194670
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194670
• Canonical Smiles: C1=CC2=C(C=C1Br)S(=O)(=O)C3=C2C=CC(=C3)Br
• IUPAC Name: 3,7-dibromodibenzothiophene 5,5-dioxide
• InChIKey: LUDZJVZEBHTEBB-UHFFFAOYSA-N
• INCHI: 1S/C12H6Br2O2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)17(15,16)11(9)5-7/h1-6H
• Isomeric SMILES: C1=CC2=C(C=C1Br)S(=O)(=O)C3=C2C=CC(=C3)Br
• Molecular Weight: 374.05
• Reaxy-Rn: 212581
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=212581&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: Polybrominated biphenyls Aryl bromides Sulfones Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene-5,5-dioxide - Polybrominated biphenyl - 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): 312°C(lit.)
• Molecular Weight: 374.050 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 373.843 Da
• Monoisotopic Mass: 371.846 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 371.000
• 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