tris(2-chloropropyl) phosphate

C9H18Cl3O4P — CID 22522

IUPACtris(2-chloropropyl) phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
InChIInChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyGTRSAMFYSUBAGN-UHFFFAOYSA-N
MW327.57 g/mol
LogP4.03
Rot. Bonds9

About tris(2-chloropropyl) phosphate

tris(2-chloropropyl) phosphate (PubChem CID 22522) has the molecular formula C9H18Cl3O4P and a molecular weight of 327.57 g/mol. Its IUPAC name is tris(2-chloropropyl) phosphate.

Molecular Properties

Compound Nametris(2-chloropropyl) phosphate
PubChem CID22522
Molecular FormulaC9H18Cl3O4P
Molecular Weight327.57 g/mol
Exact Mass326.00
IUPAC Nametris(2-chloropropyl) phosphate
SMILESCC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
InChIInChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
InChIKeyGTRSAMFYSUBAGN-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.57
LogP ≤ 54.03
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(2-chloropropyl) phosphate?
The IUPAC name of tris(2-chloropropyl) phosphate (CID 22522) is tris(2-chloropropyl) phosphate.
What is the SMILES notation for tris(2-chloropropyl) phosphate?
The canonical SMILES for tris(2-chloropropyl) phosphate is CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl.
What is the InChIKey of tris(2-chloropropyl) phosphate?
The InChIKey is GTRSAMFYSUBAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3.
What are the key properties of tris(2-chloropropyl) phosphate?
tris(2-chloropropyl) phosphate has a molecular weight of 327.57 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-chloropropyl) phosphate is sourced from PubChem (CID 22522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).