2-(2-Cyanophenylthio)benzoic acid - ≥95% , CAS No.163725-12-0

CAS: 163725-12-0 Cat. No.: C1066649 Peso molecular: 255.29 Número EC: 626-095-4 PubChem CID: 688144

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)O
• IUPAC Name: 2-(2-cyanophenyl)sulfanylbenzoic acid
• InChIKey: FMGHXZOIAXNGOL-UHFFFAOYSA-N
• INCHI: 1S/C14H9NO2S/c15-9-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)14(16)17/h1-8H,(H,16,17)
• Isómeros SMILES: C1=CC=C(C(=C1)C#N)SC2=CC=CC=C2C(=O)O
• WGK Alemania: 3
• PubChem CID: 688144
• Peso molecular: 255.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: O-sulfanylbenzoic acids Benzoic acids Thiophenol ethers Benzoyl derivatives Benzonitriles Vinylogous thioesters Sulfenyl compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - O-sulfanylbenzoic acid - O-sulfanylbenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzonitrile - Benzoyl - Thiophenol ether - Monocyclic benzene moiety - Vinylogous thioester - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 255.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.035 Da
• Monoisotopic Mass: 255.035 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 349.000
• 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