oxo-bis(2,4,4-trichlorobutoxy)phosphanium

C8H12Cl6O3P+ — CID 57321618

IUPACoxo-bis(2,4,4-trichlorobutoxy)phosphanium
SMILESO=[P+](OCC(Cl)CC(Cl)Cl)OCC(Cl)CC(Cl)Cl
InChIInChI=1S/C8H12Cl6O3P/c9-5(1-7(11)12)3-16-18(15)17-4-6(10)2-8(13)14/h5-8H,1-4H2/q+1
InChIKeyVYRKFBZQPHVCIA-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.28
Rot. Bonds10

About oxo-bis(2,4,4-trichlorobutoxy)phosphanium

oxo-bis(2,4,4-trichlorobutoxy)phosphanium (PubChem CID 57321618) has the molecular formula C8H12Cl6O3P+ and a molecular weight of 399.87 g/mol. Its IUPAC name is oxo-bis(2,4,4-trichlorobutoxy)phosphanium.

Molecular Properties

Compound Nameoxo-bis(2,4,4-trichlorobutoxy)phosphanium
PubChem CID57321618
Molecular FormulaC8H12Cl6O3P+
Molecular Weight399.87 g/mol
Exact Mass396.86
IUPAC Nameoxo-bis(2,4,4-trichlorobutoxy)phosphanium
SMILESO=[P+](OCC(Cl)CC(Cl)Cl)OCC(Cl)CC(Cl)Cl
InChIInChI=1S/C8H12Cl6O3P/c9-5(1-7(11)12)3-16-18(15)17-4-6(10)2-8(13)14/h5-8H,1-4H2/q+1
InChIKeyVYRKFBZQPHVCIA-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tris(2,3-dichloropropyl) phosphate
CID 6538
Tris(1,3-dichloropropyl)phosphate
CID 38388
Tris(3,3-dichloropropyl) phosphate
CID 22022738
Bis(4-chlorobutoxy)-oxophosphanium
CID 87665419
Tris(dichloropropyl) phosphate
CID 33553
Tris(4-chlorobutyl) phosphate
CID 176453
Tris(2,2,3,3-tetrachloropropyl) phosphate
CID 154130595
1-Chlorobutyl dichlorophosphate
CID 14591284
Tris(1,3,3,3-tetrachloropropyl) phosphate
CID 170848259
1-Chloro-3-[3-chloropropoxy(dichloromethyl)phosphoryl]oxypropane
CID 270844
1-Chloro-4-[4-chlorobutoxy(dichloromethyl)phosphoryl]oxybutane
CID 270845
1-Chloro-3-[3-chloropropoxy(trichloromethyl)phosphoryl]oxypropane
CID 270849

Frequently Asked Questions

What is the IUPAC name of oxo-bis(2,4,4-trichlorobutoxy)phosphanium?
The IUPAC name of oxo-bis(2,4,4-trichlorobutoxy)phosphanium (CID 57321618) is oxo-bis(2,4,4-trichlorobutoxy)phosphanium.
What is the SMILES notation for oxo-bis(2,4,4-trichlorobutoxy)phosphanium?
The canonical SMILES for oxo-bis(2,4,4-trichlorobutoxy)phosphanium is O=[P+](OCC(Cl)CC(Cl)Cl)OCC(Cl)CC(Cl)Cl.
What is the InChIKey of oxo-bis(2,4,4-trichlorobutoxy)phosphanium?
The InChIKey is VYRKFBZQPHVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl6O3P/c9-5(1-7(11)12)3-16-18(15)17-4-6(10)2-8(13)14/h5-8H,1-4H2/q+1.
What are the key properties of oxo-bis(2,4,4-trichlorobutoxy)phosphanium?
oxo-bis(2,4,4-trichlorobutoxy)phosphanium has a molecular weight of 399.87 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis(2,4,4-trichlorobutoxy)phosphanium is sourced from PubChem (CID 57321618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).