diethoxyphosphoryl benzoate

C11H15O5P — CID 23751

IUPACdiethoxyphosphoryl benzoate
SMILESCCOP(=O)(OCC)OC(=O)c1ccccc1
InChIInChI=1S/C11H15O5P/c1-3-14-17(13,15-4-2)16-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeySQJKCHIKTUDHOQ-UHFFFAOYSA-N
MW258.21 g/mol
LogP3.02
Rot. Bonds6

About diethoxyphosphoryl benzoate

diethoxyphosphoryl benzoate (PubChem CID 23751) has the molecular formula C11H15O5P and a molecular weight of 258.21 g/mol. Its IUPAC name is diethoxyphosphoryl benzoate.

Molecular Properties

Compound Namediethoxyphosphoryl benzoate
PubChem CID23751
Molecular FormulaC11H15O5P
Molecular Weight258.21 g/mol
Exact Mass258.07
IUPAC Namediethoxyphosphoryl benzoate
SMILESCCOP(=O)(OCC)OC(=O)c1ccccc1
InChIInChI=1S/C11H15O5P/c1-3-14-17(13,15-4-2)16-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeySQJKCHIKTUDHOQ-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl Peroxide
CID 7187
Sodium Benzoate
CID 517055
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Potassium Benzoate
CID 23661960
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
tert-Butyl peroxybenzoate
CID 11966
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165

Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl benzoate?
The IUPAC name of diethoxyphosphoryl benzoate (CID 23751) is diethoxyphosphoryl benzoate.
What is the SMILES notation for diethoxyphosphoryl benzoate?
The canonical SMILES for diethoxyphosphoryl benzoate is CCOP(=O)(OCC)OC(=O)c1ccccc1.
What is the InChIKey of diethoxyphosphoryl benzoate?
The InChIKey is SQJKCHIKTUDHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5P/c1-3-14-17(13,15-4-2)16-11(12)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of diethoxyphosphoryl benzoate?
diethoxyphosphoryl benzoate has a molecular weight of 258.21 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl benzoate is sourced from PubChem (CID 23751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).