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

C9H9Cl6O3P — CID 12548565

IUPACtris(1,1-dichloroprop-1-en-2-yl) phosphite
SMILESCC(OP(OC(C)=C(Cl)Cl)OC(C)=C(Cl)Cl)=C(Cl)Cl
InChIInChI=1S/C9H9Cl6O3P/c1-4(7(10)11)16-19(17-5(2)8(12)13)18-6(3)9(14)15/h1-3H3
InChIKeyGVDIIZKUIIVCQA-UHFFFAOYSA-N
MW408.86 g/mol
LogP7.26
Rot. Bonds6

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

tris(1,1-dichloroprop-1-en-2-yl) phosphite (PubChem CID 12548565) has the molecular formula C9H9Cl6O3P and a molecular weight of 408.86 g/mol. Its IUPAC name is tris(1,1-dichloroprop-1-en-2-yl) phosphite.

Molecular Properties

Compound Nametris(1,1-dichloroprop-1-en-2-yl) phosphite
PubChem CID12548565
Molecular FormulaC9H9Cl6O3P
Molecular Weight408.86 g/mol
Exact Mass405.84
IUPAC Nametris(1,1-dichloroprop-1-en-2-yl) phosphite
SMILESCC(OP(OC(C)=C(Cl)Cl)OC(C)=C(Cl)Cl)=C(Cl)Cl
InChIInChI=1S/C9H9Cl6O3P/c1-4(7(10)11)16-19(17-5(2)8(12)13)18-6(3)9(14)15/h1-3H3
InChIKeyGVDIIZKUIIVCQA-UHFFFAOYSA-N
XLogP7.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1,1-dichloroprop-1-en-2-yl) phosphite?
The IUPAC name of tris(1,1-dichloroprop-1-en-2-yl) phosphite (CID 12548565) is tris(1,1-dichloroprop-1-en-2-yl) phosphite.
What is the SMILES notation for tris(1,1-dichloroprop-1-en-2-yl) phosphite?
The canonical SMILES for tris(1,1-dichloroprop-1-en-2-yl) phosphite is CC(OP(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) phosphite?
The InChIKey is GVDIIZKUIIVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl6O3P/c1-4(7(10)11)16-19(17-5(2)8(12)13)18-6(3)9(14)15/h1-3H3.
What are the key properties of tris(1,1-dichloroprop-1-en-2-yl) phosphite?
tris(1,1-dichloroprop-1-en-2-yl) phosphite has a molecular weight of 408.86 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-dichloroprop-1-en-2-yl) phosphite is sourced from PubChem (CID 12548565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).