oxo-bis(1,1,2-trichlorobutoxy)phosphanium

C8H12Cl6O3P+ — CID 22748458

IUPACoxo-bis(1,1,2-trichlorobutoxy)phosphanium
SMILESCCC(Cl)C(Cl)(Cl)O[P+](=O)OC(Cl)(Cl)C(Cl)CC
InChIInChI=1S/C8H12Cl6O3P/c1-3-5(9)7(11,12)16-18(15)17-8(13,14)6(10)4-2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyZMRSWCJSWUJTLU-UHFFFAOYSA-N
MW399.87 g/mol
LogP5.97
Rot. Bonds8

About oxo-bis(1,1,2-trichlorobutoxy)phosphanium

oxo-bis(1,1,2-trichlorobutoxy)phosphanium (PubChem CID 22748458) has the molecular formula C8H12Cl6O3P+ and a molecular weight of 399.87 g/mol. Its IUPAC name is oxo-bis(1,1,2-trichlorobutoxy)phosphanium.

Molecular Properties

Compound Nameoxo-bis(1,1,2-trichlorobutoxy)phosphanium
PubChem CID22748458
Molecular FormulaC8H12Cl6O3P+
Molecular Weight399.87 g/mol
Exact Mass396.86
IUPAC Nameoxo-bis(1,1,2-trichlorobutoxy)phosphanium
SMILESCCC(Cl)C(Cl)(Cl)O[P+](=O)OC(Cl)(Cl)C(Cl)CC
InChIInChI=1S/C8H12Cl6O3P/c1-3-5(9)7(11,12)16-18(15)17-8(13,14)6(10)4-2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyZMRSWCJSWUJTLU-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.97
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

3-chloro-2,2-dimethylpentane
CID 13351497
bis(3-fluoropentan-3-yloxy)-oxophosphanium
CID 88634280
1,1,1,3-tetrachloropentane
CID 13227610
3-chloropentan-3-yloxy-hydroxy-oxophosphanium
CID 87677652
2,4-dichloro-2-methylhexane
CID 15570353
1-bromo-2-chloro-1,1-difluorobutane
CID 91141499
1,1-dibromo-2-chlorobutan-1-ol
CID 173450922
bis(3,8-dichlorodec-5-en-5-yloxy)-oxophosphanium
CID 173453852
bis[[1-(chloromethoxy)-3-ethylpentan-3-yl]oxy]-oxophosphanium
CID 88516698
oxo-bis(5-propylnonan-5-yloxy)phosphanium
CID 87060248
bis(2-aminopropan-2-yloxy)-oxophosphanium
CID 87210634
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694

Frequently Asked Questions

What is the IUPAC name of oxo-bis(1,1,2-trichlorobutoxy)phosphanium?
The IUPAC name of oxo-bis(1,1,2-trichlorobutoxy)phosphanium (CID 22748458) is oxo-bis(1,1,2-trichlorobutoxy)phosphanium.
What is the SMILES notation for oxo-bis(1,1,2-trichlorobutoxy)phosphanium?
The canonical SMILES for oxo-bis(1,1,2-trichlorobutoxy)phosphanium is CCC(Cl)C(Cl)(Cl)O[P+](=O)OC(Cl)(Cl)C(Cl)CC.
What is the InChIKey of oxo-bis(1,1,2-trichlorobutoxy)phosphanium?
The InChIKey is ZMRSWCJSWUJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl6O3P/c1-3-5(9)7(11,12)16-18(15)17-8(13,14)6(10)4-2/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of oxo-bis(1,1,2-trichlorobutoxy)phosphanium?
oxo-bis(1,1,2-trichlorobutoxy)phosphanium has a molecular weight of 399.87 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis(1,1,2-trichlorobutoxy)phosphanium is sourced from PubChem (CID 22748458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).