1,3,2Lambda6-benzodioxathiole-2,2-dione - ≥97% , CAS No.4074-55-9

CAS: 4074-55-9 Cat. No.: L1351441 Molecular Weight: 172.16 EC Number: 886-563-0

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)OS(=O)(=O)O2
• IUPAC Name: 1,3,2lambda6-benzodioxathiole 2,2-dioxide
• InChIKey: ORZMSMCZBZARKY-UHFFFAOYSA-N
• INCHI: 1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
• Molecular Weight: 172.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Arylsulfates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Arylsulfates
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylsulfates
• Alternative Parents: Sulfuric acid diesters Benzenoids Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfate - Sulfuric acid diester - Benzenoid - Sulfuric acid ester - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
• 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: 172.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 171.983 Da
• Monoisotopic Mass: 171.983 Da
• Topological Polar Surface Area: 61.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 220.000
• 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