1,2-Benzisothiazol-3(2H)-one, 5,6-dimethoxy-, 1,1-dioxide - ≥95% , CAS No.60987-22-6

CAS: 60987-22-6 Cat. No.: B1004105 Molecular Weight: 243.24 PubChem CID: 47003136

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=O)NS2(=O)=O)OC
• IUPAC Name: 5,6-dimethoxy-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: SUIQIOALWGAJCD-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO5S/c1-14-6-3-5-8(4-7(6)15-2)16(12,13)10-9(5)11/h3-4H,1-2H3,(H,10,11)
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=O)NS2(=O)=O)OC
• PubChem CID: 47003136
• Molecular Weight: 243.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Anisoles Alkyl aryl ethers Organosulfonic acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Anisole - Phenol ether - Alkyl aryl ether - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid derivative - Ether - Azacycle - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 243.240 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 243.02 Da
• Monoisotopic Mass: 243.02 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 387.000
• 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