tris(2,2,3,3-tetrachloropropyl) phosphate

C9H9Cl12O4P — CID 154130595

IUPACtris(2,2,3,3-tetrachloropropyl) phosphate
SMILESO=P(OCC(Cl)(Cl)C(Cl)Cl)(OCC(Cl)(Cl)C(Cl)Cl)OCC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C9H9Cl12O4P/c10-4(11)7(16,17)1-23-26(22,24-2-8(18,19)5(12)13)25-3-9(20,21)6(14)15/h4-6H,1-3H2
InChIKeyQPLNKOSZHQJJMU-UHFFFAOYSA-N
MW637.58 g/mol
LogP8.08
Rot. Bonds12

About tris(2,2,3,3-tetrachloropropyl) phosphate

tris(2,2,3,3-tetrachloropropyl) phosphate (PubChem CID 154130595) has the molecular formula C9H9Cl12O4P and a molecular weight of 637.58 g/mol. Its IUPAC name is tris(2,2,3,3-tetrachloropropyl) phosphate.

Molecular Properties

Compound Nametris(2,2,3,3-tetrachloropropyl) phosphate
PubChem CID154130595
Molecular FormulaC9H9Cl12O4P
Molecular Weight637.58 g/mol
Exact Mass631.65
IUPAC Nametris(2,2,3,3-tetrachloropropyl) phosphate
SMILESO=P(OCC(Cl)(Cl)C(Cl)Cl)(OCC(Cl)(Cl)C(Cl)Cl)OCC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C9H9Cl12O4P/c10-4(11)7(16,17)1-23-26(22,24-2-8(18,19)5(12)13)25-3-9(20,21)6(14)15/h4-6H,1-3H2
InChIKeyQPLNKOSZHQJJMU-UHFFFAOYSA-N
XLogP8.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 58.08
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'}

Analyze tris(2,2,3,3-tetrachloropropyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(2,2,3,3-tetrachloropropyl) phosphate?
The IUPAC name of tris(2,2,3,3-tetrachloropropyl) phosphate (CID 154130595) is tris(2,2,3,3-tetrachloropropyl) phosphate.
What is the SMILES notation for tris(2,2,3,3-tetrachloropropyl) phosphate?
The canonical SMILES for tris(2,2,3,3-tetrachloropropyl) phosphate is O=P(OCC(Cl)(Cl)C(Cl)Cl)(OCC(Cl)(Cl)C(Cl)Cl)OCC(Cl)(Cl)C(Cl)Cl.
What is the InChIKey of tris(2,2,3,3-tetrachloropropyl) phosphate?
The InChIKey is QPLNKOSZHQJJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl12O4P/c10-4(11)7(16,17)1-23-26(22,24-2-8(18,19)5(12)13)25-3-9(20,21)6(14)15/h4-6H,1-3H2.
What are the key properties of tris(2,2,3,3-tetrachloropropyl) phosphate?
tris(2,2,3,3-tetrachloropropyl) phosphate has a molecular weight of 637.58 g/mol, XLogP of 8.08, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2,3,3-tetrachloropropyl) phosphate is sourced from PubChem (CID 154130595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).