diethyl (2,3,4,5,6-pentafluorophenyl) phosphate

C10H10F5O4P — CID 15396735

IUPACdiethyl (2,3,4,5,6-pentafluorophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5O4P/c1-3-17-20(16,18-4-2)19-10-8(14)6(12)5(11)7(13)9(10)15/h3-4H2,1-2H3
InChIKeyWBCAGPNLTIKSDV-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.94
Rot. Bonds6

About diethyl (2,3,4,5,6-pentafluorophenyl) phosphate

diethyl (2,3,4,5,6-pentafluorophenyl) phosphate (PubChem CID 15396735) has the molecular formula C10H10F5O4P and a molecular weight of 320.15 g/mol. Its IUPAC name is diethyl (2,3,4,5,6-pentafluorophenyl) phosphate.

Molecular Properties

Compound Namediethyl (2,3,4,5,6-pentafluorophenyl) phosphate
PubChem CID15396735
Molecular FormulaC10H10F5O4P
Molecular Weight320.15 g/mol
Exact Mass320.02
IUPAC Namediethyl (2,3,4,5,6-pentafluorophenyl) phosphate
SMILESCCOP(=O)(OCC)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H10F5O4P/c1-3-17-20(16,18-4-2)19-10-8(14)6(12)5(11)7(13)9(10)15/h3-4H2,1-2H3
InChIKeyWBCAGPNLTIKSDV-UHFFFAOYSA-N
XLogP3.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl (2,3,4,5,6-pentafluorophenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl (2,3,4,5,6-pentafluorophenyl) phosphate?
The IUPAC name of diethyl (2,3,4,5,6-pentafluorophenyl) phosphate (CID 15396735) is diethyl (2,3,4,5,6-pentafluorophenyl) phosphate.
What is the SMILES notation for diethyl (2,3,4,5,6-pentafluorophenyl) phosphate?
The canonical SMILES for diethyl (2,3,4,5,6-pentafluorophenyl) phosphate is CCOP(=O)(OCC)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of diethyl (2,3,4,5,6-pentafluorophenyl) phosphate?
The InChIKey is WBCAGPNLTIKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5O4P/c1-3-17-20(16,18-4-2)19-10-8(14)6(12)5(11)7(13)9(10)15/h3-4H2,1-2H3.
What are the key properties of diethyl (2,3,4,5,6-pentafluorophenyl) phosphate?
diethyl (2,3,4,5,6-pentafluorophenyl) phosphate has a molecular weight of 320.15 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2,3,4,5,6-pentafluorophenyl) phosphate is sourced from PubChem (CID 15396735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).