(2,3,4,5,6-pentafluorophenyl) benzoate

C13H5F5O2 — CID 11011649

IUPAC(2,3,4,5,6-pentafluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyWZPWTXZSQHIABL-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.60
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) benzoate

(2,3,4,5,6-pentafluorophenyl) benzoate (PubChem CID 11011649) has the molecular formula C13H5F5O2 and a molecular weight of 288.17 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) benzoate
PubChem CID11011649
Molecular FormulaC13H5F5O2
Molecular Weight288.17 g/mol
Exact Mass288.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) benzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1
InChIInChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H
InChIKeyWZPWTXZSQHIABL-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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Related Compounds

3-Phenoxybenzoic acid
CID 19539
Phenyl benzoate
CID 7169
p-CRESYL PHENYLACETATE
CID 60997
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
p-Hydroxyphenyl benzoate
CID 75549
3-Tolyl phenylacetate
CID 67146
2-Methoxyphenyl benzoate
CID 68272
Methyl benzoylsalicylate
CID 285225
1-[4-[(4-Fluorophenyl)methoxy]phenyl]ethanone
CID 2737276
4-Methylphenyl 4-methoxybenzoate
CID 12824316
3-Phenylcoumarin
CID 70385

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) benzoate (CID 11011649) is (2,3,4,5,6-pentafluorophenyl) benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) benzoate?
The InChIKey is WZPWTXZSQHIABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) benzoate?
(2,3,4,5,6-pentafluorophenyl) benzoate 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 (2,3,4,5,6-pentafluorophenyl) benzoate is sourced from PubChem (CID 11011649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).