2-chloro-2-diethoxyphosphorylethenol

C6H12ClO4P — CID 71323990

IUPAC2-chloro-2-diethoxyphosphorylethenol
SMILESCCOP(=O)(OCC)C(Cl)=CO
InChIInChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(7)5-8/h5,8H,3-4H2,1-2H3
InChIKeyZHFDBIUYDABMFB-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.85
Rot. Bonds5

About 2-chloro-2-diethoxyphosphorylethenol

2-chloro-2-diethoxyphosphorylethenol (PubChem CID 71323990) has the molecular formula C6H12ClO4P and a molecular weight of 214.58 g/mol. Its IUPAC name is 2-chloro-2-diethoxyphosphorylethenol.

Molecular Properties

Compound Name2-chloro-2-diethoxyphosphorylethenol
PubChem CID71323990
Molecular FormulaC6H12ClO4P
Molecular Weight214.58 g/mol
Exact Mass214.02
IUPAC Name2-chloro-2-diethoxyphosphorylethenol
SMILESCCOP(=O)(OCC)C(Cl)=CO
InChIInChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(7)5-8/h5,8H,3-4H2,1-2H3
InChIKeyZHFDBIUYDABMFB-UHFFFAOYSA-N
XLogP2.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 2-chloro-2-diethoxyphosphorylethenol?
The IUPAC name of 2-chloro-2-diethoxyphosphorylethenol (CID 71323990) is 2-chloro-2-diethoxyphosphorylethenol.
What is the SMILES notation for 2-chloro-2-diethoxyphosphorylethenol?
The canonical SMILES for 2-chloro-2-diethoxyphosphorylethenol is CCOP(=O)(OCC)C(Cl)=CO.
What is the InChIKey of 2-chloro-2-diethoxyphosphorylethenol?
The InChIKey is ZHFDBIUYDABMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClO4P/c1-3-10-12(9,11-4-2)6(7)5-8/h5,8H,3-4H2,1-2H3.
What are the key properties of 2-chloro-2-diethoxyphosphorylethenol?
2-chloro-2-diethoxyphosphorylethenol has a molecular weight of 214.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-diethoxyphosphorylethenol is sourced from PubChem (CID 71323990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).