2-((4-(Trifluoromethyl)phenyl)thio)benzoic acid - ≥99% , CAS No.895-45-4

CAS: 895-45-4 Cat. No.: T664859 Molecular Weight: 298.28 PubChem CID: 16640964

GRADE & PURITY ≥99%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)O)SC2=CC=C(C=C2)C(F)(F)F
• IUPAC Name: 2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
• InChIKey: CXYQQXOGXPPFGM-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3O2S/c15-14(16,17)9-5-7-10(8-6-9)20-12-4-2-1-3-11(12)13(18)19/h1-8H,(H,18,19)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)SC2=CC=C(C=C2)C(F)(F)F
• Alternate CAS: 895-45-4
• PubChem CID: 16640964
• Molecular Weight: 298.28

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 O-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Vinylogous thioesters Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - Trifluoromethylbenzene - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Thiophenol ether - Vinylogous thioester - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Sulfenyl compound - Alkyl halide - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - 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: 298.280 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 298.028 Da
• Monoisotopic Mass: 298.028 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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