2-[(Trifluoromethyl)thio]-1,1-dioxide-1,2-benzisothiazol-3(2H)-one - ≥97% , CAS No.1647073-46-8

CAS: 1647073-46-8 Cat. No.: T281609 Molecular Weight: 283.25 EC Number: 889-022-7 PubChem CID: 99771197

GRADE & PURITY ≥97%

Synonyms

1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one | 2-[(Trifluoromethyl)sulphanyl]-1,2-benzothiazol-3(2H)-one 1,1-dioxide | 1647073-46-8 | 2-[(trifluoromethyl)thio]-1,1-dioxide-1,2-Benzisothiazol-3(2H)-one | 2-[(trifluoromethyl)sulfanyl]-2,3-di

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1, 1-dioxo-2-(trifluoromethylsulfanyl)-1, 2-benzothiazol-3-one | 2-[(Trifluoromethyl)sulphanyl]-1, 2-benzothiazol-3(2H)-one 1, 1-dioxide | 1647073-46-8 | 2-[(trifluoromethyl)thio]-1, 1-dioxide-1, 2-Benzisothiazol-3(2H)-one | 2-[(trifluoromethyl)sulfanyl]-2, 3-di

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC(F)(F)F
• IUPAC Name: 1,1-dioxo-2-(trifluoromethylsulfanyl)-1,2-benzothiazol-3-one
• InChIKey: KNDYXRJLEZMPBC-UHFFFAOYSA-N
• INCHI: 1S/C8H4F3NO3S2/c9-8(10,11)16-12-7(13)5-3-1-2-4-6(5)17(12,14)15/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)SC(F)(F)F
• PubChem CID: 99771197
• Molecular Weight: 283.25

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: Benzenoids Organosulfonic acids and derivatives Trihalomethanes Sulfenyl compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Trihalomethane - Carboxylic acid derivative - Sulfenyl compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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

• Sensitivity: air sensitive, moisture sensitive
• Molecular Weight: 283.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 282.958 Da
• Monoisotopic Mass: 282.958 Da
• Topological Polar Surface Area: 88.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 428.000
• 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