[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate

C13H12F2O6 — CID 91479274

IUPAC[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate
SMILESO=C(OCC(O)C1OC(=O)C(F)(F)C1O)c1ccccc1
InChIInChI=1S/C13H12F2O6/c14-13(15)10(17)9(21-12(13)19)8(16)6-20-11(18)7-4-2-1-3-5-7/h1-5,8-10,16-17H,6H2
InChIKeySVEGFWDUYWUTHD-UHFFFAOYSA-N
MW302.23 g/mol
LogP0.13
Rot. Bonds4

About [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate

[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate (PubChem CID 91479274) has the molecular formula C13H12F2O6 and a molecular weight of 302.23 g/mol. Its IUPAC name is [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate.

Molecular Properties

Compound Name[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate
PubChem CID91479274
Molecular FormulaC13H12F2O6
Molecular Weight302.23 g/mol
Exact Mass302.06
IUPAC Name[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate
SMILESO=C(OCC(O)C1OC(=O)C(F)(F)C1O)c1ccccc1
InChIInChI=1S/C13H12F2O6/c14-13(15)10(17)9(21-12(13)19)8(16)6-20-11(18)7-4-2-1-3-5-7/h1-5,8-10,16-17H,6H2
InChIKeySVEGFWDUYWUTHD-UHFFFAOYSA-N
XLogP0.13
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
CID 162141889
CID 162141889
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2R,3R)-2,3-dihydroxy-3-[(2R)-5-oxo-2H-furan-2-yl]propyl] benzoate
CID 46189048
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate?
The IUPAC name of [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate (CID 91479274) is [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate.
What is the SMILES notation for [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate?
The canonical SMILES for [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate is O=C(OCC(O)C1OC(=O)C(F)(F)C1O)c1ccccc1.
What is the InChIKey of [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate?
The InChIKey is SVEGFWDUYWUTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2O6/c14-13(15)10(17)9(21-12(13)19)8(16)6-20-11(18)7-4-2-1-3-5-7/h1-5,8-10,16-17H,6H2.
What are the key properties of [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate?
[2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate has a molecular weight of 302.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-difluoro-3-hydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] benzoate is sourced from PubChem (CID 91479274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).