1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane

C9H20ClO6P2- — CID 23416616

IUPAC1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)(OCC)[C-](Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H20ClO6P2/c1-5-13-17(11,14-6-2)9(10)18(12,15-7-3)16-8-4/h5-8H2,1-4H3/q-1
InChIKeyQILIBSYOQFJBRW-UHFFFAOYSA-N
MW321.65 g/mol
LogP4.20
Rot. Bonds10

About 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane

1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane (PubChem CID 23416616) has the molecular formula C9H20ClO6P2- and a molecular weight of 321.65 g/mol. Its IUPAC name is 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane.

Molecular Properties

Compound Name1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane
PubChem CID23416616
Molecular FormulaC9H20ClO6P2-
Molecular Weight321.65 g/mol
Exact Mass321.04
IUPAC Name1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane
SMILESCCOP(=O)(OCC)[C-](Cl)P(=O)(OCC)OCC
InChIInChI=1S/C9H20ClO6P2/c1-5-13-17(11,14-6-2)9(10)18(12,15-7-3)16-8-4/h5-8H2,1-4H3/q-1
InChIKeyQILIBSYOQFJBRW-UHFFFAOYSA-N
XLogP4.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane?
The IUPAC name of 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane (CID 23416616) is 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane.
What is the SMILES notation for 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane?
The canonical SMILES for 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane is CCOP(=O)(OCC)[C-](Cl)P(=O)(OCC)OCC.
What is the InChIKey of 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane?
The InChIKey is QILIBSYOQFJBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClO6P2/c1-5-13-17(11,14-6-2)9(10)18(12,15-7-3)16-8-4/h5-8H2,1-4H3/q-1.
What are the key properties of 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane?
1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane has a molecular weight of 321.65 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[chloro(diethoxyphosphoryl)methyl]-ethoxyphosphoryl]oxyethane is sourced from PubChem (CID 23416616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).