1-chloroethenyl diethyl phosphate

C6H12ClO4P — CID 140557885

IUPAC1-chloroethenyl diethyl phosphate
SMILESC=C(Cl)OP(=O)(OCC)OCC
InChIInChI=1S/C6H12ClO4P/c1-4-9-12(8,10-5-2)11-6(3)7/h3-5H2,1-2H3
InChIKeyOAAVSGJUKAUDSF-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.89
Rot. Bonds6

About 1-chloroethenyl diethyl phosphate

1-chloroethenyl diethyl phosphate (PubChem CID 140557885) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 1-chloroethenyl diethyl phosphate.

Molecular Properties

Compound Name1-chloroethenyl diethyl phosphate
PubChem CID140557885
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name1-chloroethenyl diethyl phosphate
SMILESC=C(Cl)OP(=O)(OCC)OCC
InChIInChI=1S/C6H12ClO4P/c1-4-9-12(8,10-5-2)11-6(3)7/h3-5H2,1-2H3
InChIKeyOAAVSGJUKAUDSF-UHFFFAOYSA-N
XLogP2.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloroethenyl diethyl phosphate?
The IUPAC name of 1-chloroethenyl diethyl phosphate (CID 140557885) is 1-chloroethenyl diethyl phosphate.
What is the SMILES notation for 1-chloroethenyl diethyl phosphate?
The canonical SMILES for 1-chloroethenyl diethyl phosphate is C=C(Cl)OP(=O)(OCC)OCC.
What is the InChIKey of 1-chloroethenyl diethyl phosphate?
The InChIKey is OAAVSGJUKAUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-4-9-12(8,10-5-2)11-6(3)7/h3-5H2,1-2H3.
What are the key properties of 1-chloroethenyl diethyl phosphate?
1-chloroethenyl diethyl phosphate has a molecular weight of 214.58 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethenyl diethyl phosphate is sourced from PubChem (CID 140557885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).