ethyl bis(1,1,2-trichloroethyl) phosphate

C6H9Cl6O4P — CID 139654084

IUPACethyl bis(1,1,2-trichloroethyl) phosphate
SMILESCCOP(=O)(OC(Cl)(Cl)CCl)OC(Cl)(Cl)CCl
InChIInChI=1S/C6H9Cl6O4P/c1-2-14-17(13,15-5(9,10)3-7)16-6(11,12)4-8/h2-4H2,1H3
InChIKeyIFVDRULKLWLTNT-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.90
Rot. Bonds8

About ethyl bis(1,1,2-trichloroethyl) phosphate

ethyl bis(1,1,2-trichloroethyl) phosphate (PubChem CID 139654084) has the molecular formula C6H9Cl6O4P and a molecular weight of 388.83 g/mol. Its IUPAC name is ethyl bis(1,1,2-trichloroethyl) phosphate.

Molecular Properties

Compound Nameethyl bis(1,1,2-trichloroethyl) phosphate
PubChem CID139654084
Molecular FormulaC6H9Cl6O4P
Molecular Weight388.83 g/mol
Exact Mass385.84
IUPAC Nameethyl bis(1,1,2-trichloroethyl) phosphate
SMILESCCOP(=O)(OC(Cl)(Cl)CCl)OC(Cl)(Cl)CCl
InChIInChI=1S/C6H9Cl6O4P/c1-2-14-17(13,15-5(9,10)3-7)16-6(11,12)4-8/h2-4H2,1H3
InChIKeyIFVDRULKLWLTNT-UHFFFAOYSA-N
XLogP4.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

triethyl phosphate;bis(trimethylsilane)
CID 175760856
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
sulfur trioxide;triethyl phosphate
CID 86745268
hexadecakis(oxygen(2-));rhenium;thorium(4+);tetrakis(triethyl phosphate)
CID 139152951
(1,2-dibromo-2,2-dichloroethyl) diethyl phosphate
CID 21398776
aluminum;triethyl phosphate;phosphate
CID 174993171
(3-diethoxyphosphoryloxy-2,2-dimethylpropyl) diethyl phosphate
CID 518173
1-chloroprop-1-en-2-yl diethyl phosphate
CID 23272667
diethoxy ethyl phosphate
CID 22136775
acetic acid;triethyl phosphate
CID 161446956
(3-bromo-2,2-dimethylpropyl) bis(1,2-dichloropropan-2-yl) phosphate
CID 141287691
diethyl phosphoroso phosphate
CID 175016516

Frequently Asked Questions

What is the IUPAC name of ethyl bis(1,1,2-trichloroethyl) phosphate?
The IUPAC name of ethyl bis(1,1,2-trichloroethyl) phosphate (CID 139654084) is ethyl bis(1,1,2-trichloroethyl) phosphate.
What is the SMILES notation for ethyl bis(1,1,2-trichloroethyl) phosphate?
The canonical SMILES for ethyl bis(1,1,2-trichloroethyl) phosphate is CCOP(=O)(OC(Cl)(Cl)CCl)OC(Cl)(Cl)CCl.
What is the InChIKey of ethyl bis(1,1,2-trichloroethyl) phosphate?
The InChIKey is IFVDRULKLWLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl6O4P/c1-2-14-17(13,15-5(9,10)3-7)16-6(11,12)4-8/h2-4H2,1H3.
What are the key properties of ethyl bis(1,1,2-trichloroethyl) phosphate?
ethyl bis(1,1,2-trichloroethyl) phosphate has a molecular weight of 388.83 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl bis(1,1,2-trichloroethyl) phosphate is sourced from PubChem (CID 139654084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).