tris(3,3,3-trichloropropyl) phosphate

C9H12Cl9O4P — CID 54493856

IUPACtris(3,3,3-trichloropropyl) phosphate
SMILESO=P(OCCC(Cl)(Cl)Cl)(OCCC(Cl)(Cl)Cl)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2
InChIKeyXXRLNDANLSBJHO-UHFFFAOYSA-N
MW534.24 g/mol
LogP7.43
Rot. Bonds9

About tris(3,3,3-trichloropropyl) phosphate

tris(3,3,3-trichloropropyl) phosphate (PubChem CID 54493856) has the molecular formula C9H12Cl9O4P and a molecular weight of 534.24 g/mol. Its IUPAC name is tris(3,3,3-trichloropropyl) phosphate.

Molecular Properties

Compound Nametris(3,3,3-trichloropropyl) phosphate
PubChem CID54493856
Molecular FormulaC9H12Cl9O4P
Molecular Weight534.24 g/mol
Exact Mass529.77
IUPAC Nametris(3,3,3-trichloropropyl) phosphate
SMILESO=P(OCCC(Cl)(Cl)Cl)(OCCC(Cl)(Cl)Cl)OCCC(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2
InChIKeyXXRLNDANLSBJHO-UHFFFAOYSA-N
XLogP7.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.24
LogP ≤ 57.43
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(3,3,3-trichloropropyl) phosphate?
The IUPAC name of tris(3,3,3-trichloropropyl) phosphate (CID 54493856) is tris(3,3,3-trichloropropyl) phosphate.
What is the SMILES notation for tris(3,3,3-trichloropropyl) phosphate?
The canonical SMILES for tris(3,3,3-trichloropropyl) phosphate is O=P(OCCC(Cl)(Cl)Cl)(OCCC(Cl)(Cl)Cl)OCCC(Cl)(Cl)Cl.
What is the InChIKey of tris(3,3,3-trichloropropyl) phosphate?
The InChIKey is XXRLNDANLSBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl9O4P/c10-7(11,12)1-4-20-23(19,21-5-2-8(13,14)15)22-6-3-9(16,17)18/h1-6H2.
What are the key properties of tris(3,3,3-trichloropropyl) phosphate?
tris(3,3,3-trichloropropyl) phosphate has a molecular weight of 534.24 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,3,3-trichloropropyl) phosphate is sourced from PubChem (CID 54493856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).