tris(2,2-dichloropropyl) phosphate

C9H15Cl6O4P — CID 57249607

IUPACtris(2,2-dichloropropyl) phosphate
SMILESCC(Cl)(Cl)COP(=O)(OCC(C)(Cl)Cl)OCC(C)(Cl)Cl
InChIInChI=1S/C9H15Cl6O4P/c1-7(10,11)4-17-20(16,18-5-8(2,12)13)19-6-9(3,14)15/h4-6H2,1-3H3
InChIKeyZNJCLRGMOCIUIY-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.73
Rot. Bonds9

About tris(2,2-dichloropropyl) phosphate

tris(2,2-dichloropropyl) phosphate (PubChem CID 57249607) has the molecular formula C9H15Cl6O4P and a molecular weight of 430.91 g/mol. Its IUPAC name is tris(2,2-dichloropropyl) phosphate.

Molecular Properties

Compound Nametris(2,2-dichloropropyl) phosphate
PubChem CID57249607
Molecular FormulaC9H15Cl6O4P
Molecular Weight430.91 g/mol
Exact Mass427.88
IUPAC Nametris(2,2-dichloropropyl) phosphate
SMILESCC(Cl)(Cl)COP(=O)(OCC(C)(Cl)Cl)OCC(C)(Cl)Cl
InChIInChI=1S/C9H15Cl6O4P/c1-7(10,11)4-17-20(16,18-5-8(2,12)13)19-6-9(3,14)15/h4-6H2,1-3H3
InChIKeyZNJCLRGMOCIUIY-UHFFFAOYSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2,2-dichloropropyl) phosphate?
The IUPAC name of tris(2,2-dichloropropyl) phosphate (CID 57249607) is tris(2,2-dichloropropyl) phosphate.
What is the SMILES notation for tris(2,2-dichloropropyl) phosphate?
The canonical SMILES for tris(2,2-dichloropropyl) phosphate is CC(Cl)(Cl)COP(=O)(OCC(C)(Cl)Cl)OCC(C)(Cl)Cl.
What is the InChIKey of tris(2,2-dichloropropyl) phosphate?
The InChIKey is ZNJCLRGMOCIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl6O4P/c1-7(10,11)4-17-20(16,18-5-8(2,12)13)19-6-9(3,14)15/h4-6H2,1-3H3.
What are the key properties of tris(2,2-dichloropropyl) phosphate?
tris(2,2-dichloropropyl) phosphate has a molecular weight of 430.91 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dichloropropyl) phosphate is sourced from PubChem (CID 57249607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).