tris(1,1-dichloropropyl) phosphate

C9H15Cl6O4P — CID 14693763

IUPACtris(1,1-dichloropropyl) phosphate
SMILESCCC(Cl)(Cl)OP(=O)(OC(Cl)(Cl)CC)OC(Cl)(Cl)CC
InChIInChI=1S/C9H15Cl6O4P/c1-4-7(10,11)17-20(16,18-8(12,13)5-2)19-9(14,15)6-3/h4-6H2,1-3H3
InChIKeyCYVHHNPJNLNIEP-UHFFFAOYSA-N
MW430.91 g/mol
LogP6.77
Rot. Bonds9

About tris(1,1-dichloropropyl) phosphate

tris(1,1-dichloropropyl) phosphate (PubChem CID 14693763) has the molecular formula C9H15Cl6O4P and a molecular weight of 430.91 g/mol. Its IUPAC name is tris(1,1-dichloropropyl) phosphate.

Molecular Properties

Compound Nametris(1,1-dichloropropyl) phosphate
PubChem CID14693763
Molecular FormulaC9H15Cl6O4P
Molecular Weight430.91 g/mol
Exact Mass427.88
IUPAC Nametris(1,1-dichloropropyl) phosphate
SMILESCCC(Cl)(Cl)OP(=O)(OC(Cl)(Cl)CC)OC(Cl)(Cl)CC
InChIInChI=1S/C9H15Cl6O4P/c1-4-7(10,11)17-20(16,18-8(12,13)5-2)19-9(14,15)6-3/h4-6H2,1-3H3
InChIKeyCYVHHNPJNLNIEP-UHFFFAOYSA-N
XLogP6.77
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 ≤ 56.77
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(1,1-dichloropropyl) phosphate?
The IUPAC name of tris(1,1-dichloropropyl) phosphate (CID 14693763) is tris(1,1-dichloropropyl) phosphate.
What is the SMILES notation for tris(1,1-dichloropropyl) phosphate?
The canonical SMILES for tris(1,1-dichloropropyl) phosphate is CCC(Cl)(Cl)OP(=O)(OC(Cl)(Cl)CC)OC(Cl)(Cl)CC.
What is the InChIKey of tris(1,1-dichloropropyl) phosphate?
The InChIKey is CYVHHNPJNLNIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl6O4P/c1-4-7(10,11)17-20(16,18-8(12,13)5-2)19-9(14,15)6-3/h4-6H2,1-3H3.
What are the key properties of tris(1,1-dichloropropyl) phosphate?
tris(1,1-dichloropropyl) phosphate has a molecular weight of 430.91 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-dichloropropyl) phosphate is sourced from PubChem (CID 14693763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).