4-(2-Aminophenylthio)-butylphosphonic acid , CAS No.191411-61-7

CAS: 191411-61-7 Cat. No.: A983438 Peso molecular: 261.279

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)N)SCCCCP(=O)(O)O
• IUPAC Name: 4-(2-aminophenyl)sulfanylbutylphosphonic acid
• InChIKey: POZPBCXLYRZUTO-UHFFFAOYSA-N
• INCHI: 1S/C10H16NO3PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-2,5-6H,3-4,7-8,11H2,(H2,12,13,14)
• Peso molecular: 261.279

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: Aryl thioethers
• Alternative Parents: Thiophenol ethers Aniline and substituted anilines Alkylarylthioethers Organic phosphonic acids Sulfenyl compounds Primary amines Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Aniline or substituted anilines - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Organophosphonic acid - Organophosphonic acid derivative - Sulfenyl compound - Amine - Organic oxide - Primary amine - Organophosphorus compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• External Descriptors: phosphonic acids

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: 261.279 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 261.059 Da
• Monoisotopic Mass: 261.059 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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