Dibenzo[b,d]thiophene-3,7-dicarboxylic acid 5,5-dioxide - ≥98% , CAS No.23613-32-3

CAS: 23613-32-3 Cat. No.: D588318 Molecular Weight: 304.28

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762616
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762616
• Canonical Smiles: C1=CC2=C(C=C1C(=O)O)S(=O)(=O)C3=C2C=CC(=C3)C(=O)O
• IUPAC Name: 5,5-dioxodibenzothiophene-3,7-dicarboxylic acid
• InChIKey: VDTYKOULMJJKGX-UHFFFAOYSA-N
• INCHI: 1S/C14H8O6S/c15-13(16)7-1-3-9-10-4-2-8(14(17)18)6-12(10)21(19,20)11(9)5-7/h1-6H,(H,15,16)(H,17,18)
• Isomeric SMILES: C1=CC2=C(C=C1C(=O)O)S(=O)(=O)C3=C2C=CC(=C3)C(=O)O
• Molecular Weight: 304.28
• Reaxy-Rn: 5390215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5390215&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 Sulfones Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzothiophene-5,5-dioxide - Benzenoid - Sulfone - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen 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

• Sensitivity: light sensitive
• Molecular Weight: 304.280 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 304.004 Da
• Monoisotopic Mass: 304.004 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 519.000
• 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