tris(3,3-dichloropropyl) phosphate

C9H15Cl6O4P — CID 22022738

IUPACtris(3,3-dichloropropyl) phosphate
SMILESO=P(OCCC(Cl)Cl)(OCCC(Cl)Cl)OCCC(Cl)Cl
InChIInChI=1S/C9H15Cl6O4P/c10-7(11)1-4-17-20(16,18-5-2-8(12)13)19-6-3-9(14)15/h7-9H,1-6H2
InChIKeyXHTMGDWCCPGGET-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.73
Rot. Bonds12

About tris(3,3-dichloropropyl) phosphate

tris(3,3-dichloropropyl) phosphate (PubChem CID 22022738) has the molecular formula C9H15Cl6O4P and a molecular weight of 430.91 g/mol. Its IUPAC name is tris(3,3-dichloropropyl) phosphate.

Molecular Properties

Compound Nametris(3,3-dichloropropyl) phosphate
PubChem CID22022738
Molecular FormulaC9H15Cl6O4P
Molecular Weight430.91 g/mol
Exact Mass427.88
IUPAC Nametris(3,3-dichloropropyl) phosphate
SMILESO=P(OCCC(Cl)Cl)(OCCC(Cl)Cl)OCCC(Cl)Cl
InChIInChI=1S/C9H15Cl6O4P/c10-7(11)1-4-17-20(16,18-5-2-8(12)13)19-6-3-9(14)15/h7-9H,1-6H2
InChIKeyXHTMGDWCCPGGET-UHFFFAOYSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
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(3,3-dichloropropyl) phosphate?
The IUPAC name of tris(3,3-dichloropropyl) phosphate (CID 22022738) is tris(3,3-dichloropropyl) phosphate.
What is the SMILES notation for tris(3,3-dichloropropyl) phosphate?
The canonical SMILES for tris(3,3-dichloropropyl) phosphate is O=P(OCCC(Cl)Cl)(OCCC(Cl)Cl)OCCC(Cl)Cl.
What is the InChIKey of tris(3,3-dichloropropyl) phosphate?
The InChIKey is XHTMGDWCCPGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl6O4P/c10-7(11)1-4-17-20(16,18-5-2-8(12)13)19-6-3-9(14)15/h7-9H,1-6H2.
What are the key properties of tris(3,3-dichloropropyl) phosphate?
tris(3,3-dichloropropyl) phosphate has a molecular weight of 430.91 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3-dichloropropyl) phosphate is sourced from PubChem (CID 22022738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).