9G-324S , CAS No.61405-53-6

CAS: 61405-53-6 Cat. No.: G1292782 Molecular Weight: 299.27

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)SC2=CC=C(C=C2)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 1-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzene
• InChIKey: HYWHMWOLHGMXLY-UHFFFAOYSA-N
• INCHI: 1S/C13H8F3NO2S/c14-13(15,16)9-2-1-3-12(8-9)20-11-6-4-10(5-7-11)17(18)19/h1-8H
• Molecular Weight: 299.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Thiophenol ethers Nitroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Organic salt - Alkyl halide - Organic oxide - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 299.270 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 299.023 Da
• Monoisotopic Mass: 299.023 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 337.000
• 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