2,2-dichloroethenyl bis(trideuteriomethyl) phosphate

C4H7Cl2O4P — CID 45038979

IUPAC2,2-dichloroethenyl bis(trideuteriomethyl) phosphate
SMILES[2H]C([2H])([2H])OP(=O)(OC=C(Cl)Cl)OC([2H])([2H])[2H]
InChIInChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3/i1D3,2D3
InChIKeyOEBRKCOSUFCWJD-WFGJKAKNSA-N
MW227.01 g/mol
LogP2.68
Rot. Bonds6

About 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate

2,2-dichloroethenyl bis(trideuteriomethyl) phosphate (PubChem CID 45038979) has the molecular formula C4H7Cl2O4P and a molecular weight of 227.01 g/mol. Its IUPAC name is 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate.

Molecular Properties

Compound Name2,2-dichloroethenyl bis(trideuteriomethyl) phosphate
PubChem CID45038979
Molecular FormulaC4H7Cl2O4P
Molecular Weight227.01 g/mol
Exact Mass225.98
IUPAC Name2,2-dichloroethenyl bis(trideuteriomethyl) phosphate
SMILES[2H]C([2H])([2H])OP(=O)(OC=C(Cl)Cl)OC([2H])([2H])[2H]
InChIInChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3/i1D3,2D3
InChIKeyOEBRKCOSUFCWJD-WFGJKAKNSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.01
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate?
The IUPAC name of 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate (CID 45038979) is 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate.
What is the SMILES notation for 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate?
The canonical SMILES for 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate is [2H]C([2H])([2H])OP(=O)(OC=C(Cl)Cl)OC([2H])([2H])[2H].
What is the InChIKey of 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate?
The InChIKey is OEBRKCOSUFCWJD-WFGJKAKNSA-N. The full InChI is InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3/i1D3,2D3.
What are the key properties of 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate?
2,2-dichloroethenyl bis(trideuteriomethyl) phosphate has a molecular weight of 227.01 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethenyl bis(trideuteriomethyl) phosphate is sourced from PubChem (CID 45038979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).