Beaucage reagent - Moligand™,≥98% , CAS No.66304-01-6

CAS: 66304-01-6 Cat. No.: H157193 Molecular Weight: 200.23

GRADE & PURITY Moligand™, ≥98%

Synonyms

3H-1,2-Benzodithiol-3-one 1,1-dioxide

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3H-1, 2-Benzodithiol-3-one 1, 1-dioxide

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)SS2(=O)=O
• IUPAC Name: 1,1-dioxo-1λ6,2-benzodithiol-3-one
• InChIKey: JUDOLRSMWHVKGX-UHFFFAOYSA-N
• INCHI: 1S/C7H4O3S2/c8-7-5-3-1-2-4-6(5)12(9,10)11-7/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)SS2(=O)=O
• Molecular Weight: 200.23
• Reaxy-Rn: 4180332
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4180332&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: 1,2-dithioles Thiocarboxylic acids and derivatives Carboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Dithiole - 1,2-dithiole - Organoheterocyclic compound - Thiocarboxylic acid or derivatives - 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 benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

• Solubility: Soluble in Toluene
• Sensitivity: Air sensitive
• Melt Point(°C): 104 °C
• Molecular Weight: 200.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 199.96 Da
• Monoisotopic Mass: 199.96 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 301.000
• 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