phenyl 2,3,4,5,6-pentafluorobenzoate

C13H5F5O2 — CID 4860739

IUPACphenyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F5O2/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)20-6-4-2-1-3-5-6/h1-5H
InChIKeyOCWSDZMUDTYDDX-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.60
Rot. Bonds2

About phenyl 2,3,4,5,6-pentafluorobenzoate

phenyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 4860739) has the molecular formula C13H5F5O2 and a molecular weight of 288.17 g/mol. Its IUPAC name is phenyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Namephenyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID4860739
Molecular FormulaC13H5F5O2
Molecular Weight288.17 g/mol
Exact Mass288.02
IUPAC Namephenyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H5F5O2/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)20-6-4-2-1-3-5-6/h1-5H
InChIKeyOCWSDZMUDTYDDX-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of phenyl 2,3,4,5,6-pentafluorobenzoate (CID 4860739) is phenyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for phenyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for phenyl 2,3,4,5,6-pentafluorobenzoate is O=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of phenyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is OCWSDZMUDTYDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5O2/c14-8-7(9(15)11(17)12(18)10(8)16)13(19)20-6-4-2-1-3-5-6/h1-5H.
What are the key properties of phenyl 2,3,4,5,6-pentafluorobenzoate?
phenyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 288.17 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 4860739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).