tris(1,1,2,2,2-pentadeuterioethyl) phosphate

C6H15O4P — CID 71309788

IUPACtris(1,1,2,2,2-pentadeuterioethyl) phosphate
SMILES[2H]C([2H])([2H])C([2H])([2H])OP(=O)(OC([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2
InChIKeyDQWPFSLDHJDLRL-NLBPYYKNSA-N
MW197.25 g/mol
LogP2.20
Rot. Bonds9

About tris(1,1,2,2,2-pentadeuterioethyl) phosphate

tris(1,1,2,2,2-pentadeuterioethyl) phosphate (PubChem CID 71309788) has the molecular formula C6H15O4P and a molecular weight of 197.25 g/mol. Its IUPAC name is tris(1,1,2,2,2-pentadeuterioethyl) phosphate.

Molecular Properties

Compound Nametris(1,1,2,2,2-pentadeuterioethyl) phosphate
PubChem CID71309788
Molecular FormulaC6H15O4P
Molecular Weight197.25 g/mol
Exact Mass197.16
IUPAC Nametris(1,1,2,2,2-pentadeuterioethyl) phosphate
SMILES[2H]C([2H])([2H])C([2H])([2H])OP(=O)(OC([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2
InChIKeyDQWPFSLDHJDLRL-NLBPYYKNSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,1,2,2,2-pentadeuterioethyl) phosphate?
The IUPAC name of tris(1,1,2,2,2-pentadeuterioethyl) phosphate (CID 71309788) is tris(1,1,2,2,2-pentadeuterioethyl) phosphate.
What is the SMILES notation for tris(1,1,2,2,2-pentadeuterioethyl) phosphate?
The canonical SMILES for tris(1,1,2,2,2-pentadeuterioethyl) phosphate is [2H]C([2H])([2H])C([2H])([2H])OP(=O)(OC([2H])([2H])C([2H])([2H])[2H])OC([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of tris(1,1,2,2,2-pentadeuterioethyl) phosphate?
The InChIKey is DQWPFSLDHJDLRL-NLBPYYKNSA-N. The full InChI is InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3/i1D3,2D3,3D3,4D2,5D2,6D2.
What are the key properties of tris(1,1,2,2,2-pentadeuterioethyl) phosphate?
tris(1,1,2,2,2-pentadeuterioethyl) phosphate has a molecular weight of 197.25 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,2,2,2-pentadeuterioethyl) phosphate is sourced from PubChem (CID 71309788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).