tris(1,1-dichloroprop-1-en-2-yl) phosphate

C9H9Cl6O4P — CID 12769892

IUPACtris(1,1-dichloroprop-1-en-2-yl) phosphate
SMILESCC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)=C(Cl)Cl)=C(Cl)Cl
InChIInChI=1S/C9H9Cl6O4P/c1-4(7(10)11)17-20(16,18-5(2)8(12)13)19-6(3)9(14)15/h1-3H3
InChIKeyHDOUHBDKKVDXHV-UHFFFAOYSA-N
MW424.86 g/mol
LogP7.14
Rot. Bonds6

About tris(1,1-dichloroprop-1-en-2-yl) phosphate

tris(1,1-dichloroprop-1-en-2-yl) phosphate (PubChem CID 12769892) has the molecular formula C9H9Cl6O4P and a molecular weight of 424.86 g/mol. Its IUPAC name is tris(1,1-dichloroprop-1-en-2-yl) phosphate.

Molecular Properties

Compound Nametris(1,1-dichloroprop-1-en-2-yl) phosphate
PubChem CID12769892
Molecular FormulaC9H9Cl6O4P
Molecular Weight424.86 g/mol
Exact Mass421.84
IUPAC Nametris(1,1-dichloroprop-1-en-2-yl) phosphate
SMILESCC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)=C(Cl)Cl)=C(Cl)Cl
InChIInChI=1S/C9H9Cl6O4P/c1-4(7(10)11)17-20(16,18-5(2)8(12)13)19-6(3)9(14)15/h1-3H3
InChIKeyHDOUHBDKKVDXHV-UHFFFAOYSA-N
XLogP7.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tris(dichloropropyl)phosphate
CID 14693763
Diethyl 1,1,3,3,3-pentachloroprop-1-en-2-yl phosphate
CID 306012
1,1-Dichloro-2-diethoxyphosphoryloxyprop-1-ene
CID 186625
Cwjkfjkzwdkigt-uhfffaoysa-
CID 13377810
1,1-Dichloroprop-1-en-2-yl dimethyl phosphate
CID 53911682
Tris(1,1-dichloroprop-1-en-2-yl) phosphite
CID 12548565
Dichloro-tris(1,1-dichloroprop-1-en-2-yloxy)-lambda5-phosphane
CID 12548566
1,1-Dichloro-2-[chloro(1,1-dichloroprop-1-en-2-yloxy)phosphoryl]oxyprop-1-ene
CID 12769893

Frequently Asked Questions

What is the IUPAC name of tris(1,1-dichloroprop-1-en-2-yl) phosphate?
The IUPAC name of tris(1,1-dichloroprop-1-en-2-yl) phosphate (CID 12769892) is tris(1,1-dichloroprop-1-en-2-yl) phosphate.
What is the SMILES notation for tris(1,1-dichloroprop-1-en-2-yl) phosphate?
The canonical SMILES for tris(1,1-dichloroprop-1-en-2-yl) phosphate is CC(OP(=O)(OC(C)=C(Cl)Cl)OC(C)=C(Cl)Cl)=C(Cl)Cl.
What is the InChIKey of tris(1,1-dichloroprop-1-en-2-yl) phosphate?
The InChIKey is HDOUHBDKKVDXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl6O4P/c1-4(7(10)11)17-20(16,18-5(2)8(12)13)19-6(3)9(14)15/h1-3H3.
What are the key properties of tris(1,1-dichloroprop-1-en-2-yl) phosphate?
tris(1,1-dichloroprop-1-en-2-yl) phosphate has a molecular weight of 424.86 g/mol, XLogP of 7.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-dichloroprop-1-en-2-yl) phosphate is sourced from PubChem (CID 12769892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).