(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate

C9HF9O3 — CID 91727548

IUPAC(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1c(F)c(F)c(O)c(F)c1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF9O3/c10-1-3(12)6(4(13)2(11)5(1)19)21-7(20)8(14,15)9(16,17)18/h19H
InChIKeyHLECOYUZBRJIHT-UHFFFAOYSA-N
MW328.09 g/mol
LogP3.05
Rot. Bonds2

About (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate

(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91727548) has the molecular formula C9HF9O3 and a molecular weight of 328.09 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91727548
Molecular FormulaC9HF9O3
Molecular Weight328.09 g/mol
Exact Mass327.98
IUPAC Name(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(Oc1c(F)c(F)c(O)c(F)c1F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9HF9O3/c10-1-3(12)6(4(13)2(11)5(1)19)21-7(20)8(14,15)9(16,17)18/h19H
InChIKeyHLECOYUZBRJIHT-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate 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 (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate (CID 91727548) is (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate is O=C(Oc1c(F)c(F)c(O)c(F)c1F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is HLECOYUZBRJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF9O3/c10-1-3(12)6(4(13)2(11)5(1)19)21-7(20)8(14,15)9(16,17)18/h19H.
What are the key properties of (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
(2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 328.09 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-hydroxyphenyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91727548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).