Thiopyrophosphoric acid, tetramethyl ester - ≥95% , CAS No.18764-12-0

CAS: 18764-12-0 Cat. No.: T950035 EC Number: 838-337-8 PubChem CID: 201407

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COP(=O)(OC)OP(=S)(OC)OC
• IUPAC Name: dimethoxyphosphinothioyl dimethyl phosphate
• InChIKey: YOJYWCJJBFKIRJ-UHFFFAOYSA-N
• INCHI: 1S/C4H12O6P2S/c1-6-11(5,7-2)10-12(13,8-3)9-4/h1-4H3
• Isomeric SMILES: COP(=O)(OC)OP(=S)(OC)OC
• Alternate CAS: 5930-73-4,51120-35-5
• PubChem CID: 201407

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic phosphoric acids and derivatives
      • Subclass Phosphate esters
        • Level5 Alkyl phosphates
          • Level6 Dialkyl phosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic phosphoric acids and derivatives
• Subclass: Phosphate esters
• Intermediate Tree Nodes: Alkyl phosphates
• Direct Parent: Dialkyl phosphates
• Alternative Parents: Thiophosphoric acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl phosphate - Organic thiophosphoric acid or derivatives - Thiophosphoric acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
• 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: 250.150 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 249.983 Da
• Monoisotopic Mass: 249.983 Da
• Topological Polar Surface Area: 95.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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