bis(2-chloroethyl) ethenyl phosphate

C6H11Cl2O4P — CID 23271225

IUPACbis(2-chloroethyl) ethenyl phosphate
SMILESC=COP(=O)(OCCCl)OCCCl
InChIInChI=1S/C6H11Cl2O4P/c1-2-10-13(9,11-5-3-7)12-6-4-8/h2H,1,3-6H2
InChIKeyDDBUOIVTEXFTRT-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.77
Rot. Bonds8

About bis(2-chloroethyl) ethenyl phosphate

bis(2-chloroethyl) ethenyl phosphate (PubChem CID 23271225) has the molecular formula C6H11Cl2O4P and a molecular weight of 249.03 g/mol. Its IUPAC name is bis(2-chloroethyl) ethenyl phosphate.

Molecular Properties

Compound Namebis(2-chloroethyl) ethenyl phosphate
PubChem CID23271225
Molecular FormulaC6H11Cl2O4P
Molecular Weight249.03 g/mol
Exact Mass247.98
IUPAC Namebis(2-chloroethyl) ethenyl phosphate
SMILESC=COP(=O)(OCCCl)OCCCl
InChIInChI=1S/C6H11Cl2O4P/c1-2-10-13(9,11-5-3-7)12-6-4-8/h2H,1,3-6H2
InChIKeyDDBUOIVTEXFTRT-UHFFFAOYSA-N
XLogP2.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) ethenyl phosphate?
The IUPAC name of bis(2-chloroethyl) ethenyl phosphate (CID 23271225) is bis(2-chloroethyl) ethenyl phosphate.
What is the SMILES notation for bis(2-chloroethyl) ethenyl phosphate?
The canonical SMILES for bis(2-chloroethyl) ethenyl phosphate is C=COP(=O)(OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethyl) ethenyl phosphate?
The InChIKey is DDBUOIVTEXFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl2O4P/c1-2-10-13(9,11-5-3-7)12-6-4-8/h2H,1,3-6H2.
What are the key properties of bis(2-chloroethyl) ethenyl phosphate?
bis(2-chloroethyl) ethenyl phosphate has a molecular weight of 249.03 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) ethenyl phosphate is sourced from PubChem (CID 23271225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).