tris(1,3,3,3-tetrachloropropyl) phosphate

C9H9Cl12O4P — CID 170848259

IUPACtris(1,3,3,3-tetrachloropropyl) phosphate
SMILESO=P(OC(Cl)CC(Cl)(Cl)Cl)(OC(Cl)CC(Cl)(Cl)Cl)OC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl12O4P/c10-4(1-7(13,14)15)23-26(22,24-5(11)2-8(16,17)18)25-6(12)3-9(19,20)21/h4-6H,1-3H2
InChIKeyQBNICBRYAJQRPY-UHFFFAOYSA-N
MW637.58 g/mol
LogP9.12
Rot. Bonds9

About tris(1,3,3,3-tetrachloropropyl) phosphate

tris(1,3,3,3-tetrachloropropyl) phosphate (PubChem CID 170848259) has the molecular formula C9H9Cl12O4P and a molecular weight of 637.58 g/mol. Its IUPAC name is tris(1,3,3,3-tetrachloropropyl) phosphate.

Molecular Properties

Compound Nametris(1,3,3,3-tetrachloropropyl) phosphate
PubChem CID170848259
Molecular FormulaC9H9Cl12O4P
Molecular Weight637.58 g/mol
Exact Mass631.65
IUPAC Nametris(1,3,3,3-tetrachloropropyl) phosphate
SMILESO=P(OC(Cl)CC(Cl)(Cl)Cl)(OC(Cl)CC(Cl)(Cl)Cl)OC(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C9H9Cl12O4P/c10-4(1-7(13,14)15)23-26(22,24-5(11)2-8(16,17)18)25-6(12)3-9(19,20)21/h4-6H,1-3H2
InChIKeyQBNICBRYAJQRPY-UHFFFAOYSA-N
XLogP9.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.58
LogP ≤ 59.12
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(1,3,3,3-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(1,3,3,3-tetrachloropropyl) phosphate?
The IUPAC name of tris(1,3,3,3-tetrachloropropyl) phosphate (CID 170848259) is tris(1,3,3,3-tetrachloropropyl) phosphate.
What is the SMILES notation for tris(1,3,3,3-tetrachloropropyl) phosphate?
The canonical SMILES for tris(1,3,3,3-tetrachloropropyl) phosphate is O=P(OC(Cl)CC(Cl)(Cl)Cl)(OC(Cl)CC(Cl)(Cl)Cl)OC(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of tris(1,3,3,3-tetrachloropropyl) phosphate?
The InChIKey is QBNICBRYAJQRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl12O4P/c10-4(1-7(13,14)15)23-26(22,24-5(11)2-8(16,17)18)25-6(12)3-9(19,20)21/h4-6H,1-3H2.
What are the key properties of tris(1,3,3,3-tetrachloropropyl) phosphate?
tris(1,3,3,3-tetrachloropropyl) phosphate has a molecular weight of 637.58 g/mol, XLogP of 9.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,3,3-tetrachloropropyl) phosphate is sourced from PubChem (CID 170848259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).