bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium

C12H20Cl6O3P+ — CID 57165059

IUPACbis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium
SMILESO=[P+](OCC(Cl)(CCCl)CCCl)OCC(Cl)(CCCl)CCCl
InChIInChI=1S/C12H20Cl6O3P/c13-5-1-11(17,2-6-14)9-20-22(19)21-10-12(18,3-7-15)4-8-16/h1-10H2/q+1
InChIKeyGFCUOVHECUPMDZ-UHFFFAOYSA-N
MW455.98 g/mol
LogP6.15
Rot. Bonds14

About bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium

bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium (PubChem CID 57165059) has the molecular formula C12H20Cl6O3P+ and a molecular weight of 455.98 g/mol. Its IUPAC name is bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium
PubChem CID57165059
Molecular FormulaC12H20Cl6O3P+
Molecular Weight455.98 g/mol
Exact Mass452.93
IUPAC Namebis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium
SMILESO=[P+](OCC(Cl)(CCCl)CCCl)OCC(Cl)(CCCl)CCCl
InChIInChI=1S/C12H20Cl6O3P/c13-5-1-11(17,2-6-14)9-20-22(19)21-10-12(18,3-7-15)4-8-16/h1-10H2/q+1
InChIKeyGFCUOVHECUPMDZ-UHFFFAOYSA-N
XLogP6.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 56.15
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'}

Analyze bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,4-trichloro-2-(chloromethyl)butane
CID 54355811
bis(2-chloro-2,2-diphenylethoxy)-oxophosphanium
CID 57020602
bis(2-chloroethoxy)-oxophosphanium;chloroethane
CID 88520254
dihydroxy(oxo)phosphanium;1,3,5-trichloro-3-methylpentane
CID 158600655
bis(2-methyl-2-triethoxysilylpropoxy)-oxophosphanium
CID 87404506
methyl 4,4,6-trichlorohexanoate
CID 12778581
1-bromo-1,1,3-trichloropropane
CID 14366603
di(ethoxy)-oxophosphanium
CID 123266321
bis[2-ethyl-2-(prop-2-enoylamino)butoxy]-oxophosphanium
CID 174815200
bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium
CID 88516698
bis[2-(4-aminopiperidin-1-yl)-2-ethylbutoxy]-oxophosphanium
CID 69117672
1,1,1,3-tetrachloropropane;trichloroalumane
CID 174769747

Frequently Asked Questions

What is the IUPAC name of bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium?
The IUPAC name of bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium (CID 57165059) is bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium.
What is the SMILES notation for bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium?
The canonical SMILES for bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium is O=[P+](OCC(Cl)(CCCl)CCCl)OCC(Cl)(CCCl)CCCl.
What is the InChIKey of bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium?
The InChIKey is GFCUOVHECUPMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl6O3P/c13-5-1-11(17,2-6-14)9-20-22(19)21-10-12(18,3-7-15)4-8-16/h1-10H2/q+1.
What are the key properties of bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium?
bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium has a molecular weight of 455.98 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,4-dichloro-2-(2-chloroethyl)butoxy]-oxophosphanium is sourced from PubChem (CID 57165059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).