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Phosphonic acid, P,Pa(2),Pa(2)a(2)-[(cyanodithio)methylidyne]tris-, O,O,Oa(2),Oa(2),Oa(2)a(2),Oa(2)a(2)-hexaethyl ester

PubChem CID
165341058
Structure
Phosphonic acid, P,Pa(2),Pa(2)a(2)-[(cyanodithio)methylidyne]tris-, O,O,Oa(2),Oa(2),Oa(2)a(2),Oa(2)a(2)-hexaethyl ester_small.png
Molecular Formula
Synonyms
  • DTXSID101120399
  • 13360-34-4
  • Phosphonic acid, P,Pa(2),Pa(2)a(2)-[(cyanodithio)methylidyne]tris-, O,O,Oa(2),Oa(2),Oa(2)a(2),Oa(2)a(2)-hexaethyl ester
Molecular Weight
513.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-10-11
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phosphonic acid, P,Pa(2),Pa(2)a(2)-[(cyanodithio)methylidyne]tris-, O,O,Oa(2),Oa(2),Oa(2)a(2),Oa(2)a(2)-hexaethyl ester.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tris(diethoxyphosphoryl)methylsulfanyl thiocyanate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C14H30NO9P3S2/c1-7-19-25(16,20-8-2)14(29-28-13-15,26(17,21-9-3)22-10-4)27(18,23-11-5)24-12-6/h7-12H2,1-6H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VXTUICSOSVHISQ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCOP(=O)(C(P(=O)(OCC)OCC)(P(=O)(OCC)OCC)SSC#N)OCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C14H30NO9P3S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 DSSTox Substance ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
513.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
1.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
513.05748487 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
513.05748487 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
181 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
580
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Phosphonic acid, P,P′,P′′-[(cyanodithio)methylidyne]tris-, O,O,O′,O′,O′′,O′′-hexaethyl ester
    https://commonchemistry.cas.org/detail?cas_rn=13360-34-4
  2. EPA DSSTox
    Phosphonic acid, P,P',P''-[(cyanodithio)methylidyne]tris-, O,O,O',O',O'',O''-hexaethyl ester
    https://comptox.epa.gov/dashboard/DTXSID101120399
  3. PubChem
CONTENTS