diethyl 1,2,2-trichloroethenyl phosphate

C6H10Cl3O4P — CID 13181457

IUPACdiethyl 1,2,2-trichloroethenyl phosphate
SMILESCCOP(=O)(OCC)OC(Cl)=C(Cl)Cl
InChIInChI=1S/C6H10Cl3O4P/c1-3-11-14(10,12-4-2)13-6(9)5(7)8/h3-4H2,1-2H3
InChIKeyRMQJUWAQHHETFD-UHFFFAOYSA-N
MW283.48 g/mol
LogP4.03
Rot. Bonds6

About diethyl 1,2,2-trichloroethenyl phosphate

diethyl 1,2,2-trichloroethenyl phosphate (PubChem CID 13181457) has the molecular formula C6H10Cl3O4P and a molecular weight of 283.48 g/mol. Its IUPAC name is diethyl 1,2,2-trichloroethenyl phosphate.

Molecular Properties

Compound Namediethyl 1,2,2-trichloroethenyl phosphate
PubChem CID13181457
Molecular FormulaC6H10Cl3O4P
Molecular Weight283.48 g/mol
Exact Mass281.94
IUPAC Namediethyl 1,2,2-trichloroethenyl phosphate
SMILESCCOP(=O)(OCC)OC(Cl)=C(Cl)Cl
InChIInChI=1S/C6H10Cl3O4P/c1-3-11-14(10,12-4-2)13-6(9)5(7)8/h3-4H2,1-2H3
InChIKeyRMQJUWAQHHETFD-UHFFFAOYSA-N
XLogP4.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 54.03
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 diethyl 1,2,2-trichloroethenyl phosphate?
The IUPAC name of diethyl 1,2,2-trichloroethenyl phosphate (CID 13181457) is diethyl 1,2,2-trichloroethenyl phosphate.
What is the SMILES notation for diethyl 1,2,2-trichloroethenyl phosphate?
The canonical SMILES for diethyl 1,2,2-trichloroethenyl phosphate is CCOP(=O)(OCC)OC(Cl)=C(Cl)Cl.
What is the InChIKey of diethyl 1,2,2-trichloroethenyl phosphate?
The InChIKey is RMQJUWAQHHETFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl3O4P/c1-3-11-14(10,12-4-2)13-6(9)5(7)8/h3-4H2,1-2H3.
What are the key properties of diethyl 1,2,2-trichloroethenyl phosphate?
diethyl 1,2,2-trichloroethenyl phosphate has a molecular weight of 283.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,2,2-trichloroethenyl phosphate is sourced from PubChem (CID 13181457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).