Phenoxathiin, 10,10-dioxide , CAS No.950-47-0

CAS: 950-47-0 Cat. No.: P1043258 EC Number: 660-282-1 PubChem CID: 70369

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)OC3=CC=CC=C3S2(=O)=O
• IUPAC Name: phenoxathiine 10,10-dioxide
• InChIKey: XJLRCPYQIPAQCA-UHFFFAOYSA-N
• INCHI: 1S/C12H8O3S/c13-16(14)11-7-3-1-5-9(11)15-10-6-2-4-8-12(10)16/h1-8H
• Isomeric SMILES: C1=CC=C2C(=C1)OC3=CC=CC=C3S2(=O)=O
• Alternate CAS: 950-47-0
• PubChem CID: 70369
• NSC Number: 410

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxathiins
      • Subclass Phenoxathiins

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxathiins
• Subclass: Phenoxathiins
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxathiins
• Alternative Parents: Diarylethers Oxathiins Benzenoids Sulfones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxathiin - Diaryl ether - Benzenoid - 1,4-oxathiin - Sulfone - Oxacycle - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxathiins. These are polycyclic aromatic compounds containing a phenoxathiin moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxathiin 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: 232.260 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 232.019 Da
• Monoisotopic Mass: 232.019 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 329.000
• 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