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

C9H5F5O3 — CID 117051226

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O3/c1-2(15)9(16)17-8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3
InChIKeyWBIFLCRCEOJVPF-UHFFFAOYSA-N
MW256.13 g/mol
LogP1.67
Rot. Bonds2

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

(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate (PubChem CID 117051226) has the molecular formula C9H5F5O3 and a molecular weight of 256.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
PubChem CID117051226
Molecular FormulaC9H5F5O3
Molecular Weight256.13 g/mol
Exact Mass256.02
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
SMILESCC(O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C9H5F5O3/c1-2(15)9(16)17-8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3
InChIKeyWBIFLCRCEOJVPF-UHFFFAOYSA-N
XLogP1.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate (CID 117051226) is (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate is CC(O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate?
The InChIKey is WBIFLCRCEOJVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O3/c1-2(15)9(16)17-8-6(13)4(11)3(10)5(12)7(8)14/h2,15H,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate?
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate has a molecular weight of 256.13 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate is sourced from PubChem (CID 117051226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).