(E)-2-chloroethenol;diethyl phosphate

C6H13ClO5P- — CID 20838031

IUPAC(E)-2-chloroethenol;diethyl phosphate
SMILESCCOP(=O)([O-])OCC.O/C=C/Cl
InChIInChI=1S/C4H11O4P.C2H3ClO/c1-3-7-9(5,6)8-4-2;3-1-2-4/h3-4H2,1-2H3,(H,5,6);1-2,4H/p-1/b;2-1+
InChIKeyJAHHZUTXXVGPKK-WLHGVMLRSA-M
MW231.59 g/mol
LogP1.78
Rot. Bonds4

About (E)-2-chloroethenol;diethyl phosphate

(E)-2-chloroethenol;diethyl phosphate (PubChem CID 20838031) has the molecular formula C6H13ClO5P- and a molecular weight of 231.59 g/mol. Its IUPAC name is (E)-2-chloroethenol;diethyl phosphate.

Molecular Properties

Compound Name(E)-2-chloroethenol;diethyl phosphate
PubChem CID20838031
Molecular FormulaC6H13ClO5P-
Molecular Weight231.59 g/mol
Exact Mass231.02
IUPAC Name(E)-2-chloroethenol;diethyl phosphate
SMILESCCOP(=O)([O-])OCC.O/C=C/Cl
InChIInChI=1S/C4H11O4P.C2H3ClO/c1-3-7-9(5,6)8-4-2;3-1-2-4/h3-4H2,1-2H3,(H,5,6);1-2,4H/p-1/b;2-1+
InChIKeyJAHHZUTXXVGPKK-WLHGVMLRSA-M
XLogP1.78
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-2-chloroethenol;diethyl phosphate?
The IUPAC name of (E)-2-chloroethenol;diethyl phosphate (CID 20838031) is (E)-2-chloroethenol;diethyl phosphate.
What is the SMILES notation for (E)-2-chloroethenol;diethyl phosphate?
The canonical SMILES for (E)-2-chloroethenol;diethyl phosphate is CCOP(=O)([O-])OCC.O/C=C/Cl.
What is the InChIKey of (E)-2-chloroethenol;diethyl phosphate?
The InChIKey is JAHHZUTXXVGPKK-WLHGVMLRSA-M. The full InChI is InChI=1S/C4H11O4P.C2H3ClO/c1-3-7-9(5,6)8-4-2;3-1-2-4/h3-4H2,1-2H3,(H,5,6);1-2,4H/p-1/b;2-1+.
What are the key properties of (E)-2-chloroethenol;diethyl phosphate?
(E)-2-chloroethenol;diethyl phosphate has a molecular weight of 231.59 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-chloroethenol;diethyl phosphate is sourced from PubChem (CID 20838031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).