Phosphorodithioic acid, O,O-bis(2-methylpropyl) ester, sodium salt (1:1) , CAS No.53378-51-1

CAS: 53378-51-1 Cat. No.: P986525 Número EC: 258-508-5 PubChem CID: 23688597

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)COP(=S)(OCC(C)C)[S-].[Na+]
• IUPAC Name: sodium;bis(2-methylpropoxy)-sulfanylidene-sulfido-\u03bb5-phosphane
• InChIKey: FOYPFIDVYRCZKA-UHFFFAOYSA-M
• INCHI: 1S/C8H19O2PS2.Na/c1-7(2)5-9-11(12,13)10-6-8(3)4;/h7-8H,5-6H2,1-4H3,(H,12,13);/q;+1/p-1
• Isómeros SMILES: CC(C)COP(=S)(OCC(C)C)[S-].[Na+]
• CAS alternativo: 53378-51-1
• PubChem CID: 23688597

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Organic dithiophosphoric acids and derivatives
      • Subclass Dithiophosphate O-esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Organic dithiophosphoric acids and derivatives
• Subclass: Dithiophosphate O-esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phosphorodithioic acid O,O-diesters
• Alternative Parents: Thiophosphoric acid esters Organooxygen compounds Organic sodium salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Phosphorodithioic acid o,o-diester - Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Organic alkali metal salt - Organic oxygen compound - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Organic cation - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phosphorodithioic acid o,o-diesters. These are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group.
• 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: 264.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 264.038 Da
• Monoisotopic Mass: 264.038 Da
• Topological Polar Surface Area: 51.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 172.000
• 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: 2

XLogP3