2-{[3-(Trifluoromethyl)phenyl]sulfanyl}pyridine-3-carboxylic acid - ≥95% , CAS No.35620-74-7

CAS: 35620-74-7 Cat. No.: T1014759 Molecular Weight: 299.270

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)SC2=C(C=CC=N2)C(=O)O)C(F)(F)F
• IUPAC Name: 2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxylic acid
• InChIKey: JIRPHTGRJDLTME-UHFFFAOYSA-N
• INCHI: 1S/C13H8F3NO2S/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
• Molecular Weight: 299.270

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 Pyridinecarboxylic acids Thiophenol ethers Vinylogous thioesters Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organofluorides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Trifluoromethylbenzene - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Thiophenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Vinylogous thioester - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic 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: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 299.023 Da
• Monoisotopic Mass: 299.023 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• 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