(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate

C20H18F2O8S — CID 14889593

IUPAC(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
SMILESCS(=O)(=O)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3
InChIKeyLIAQHZDWFACWFK-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.41
Rot. Bonds7

About (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate

(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate (PubChem CID 14889593) has the molecular formula C20H18F2O8S and a molecular weight of 456.42 g/mol. Its IUPAC name is (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
PubChem CID14889593
Molecular FormulaC20H18F2O8S
Molecular Weight456.42 g/mol
Exact Mass456.07
IUPAC Name(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
SMILESCS(=O)(=O)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(F)F
InChIInChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3
InChIKeyLIAQHZDWFACWFK-UHFFFAOYSA-N
XLogP2.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The IUPAC name of (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate (CID 14889593) is (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate.
What is the SMILES notation for (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The canonical SMILES for (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate is CS(=O)(=O)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(F)F.
What is the InChIKey of (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
The InChIKey is LIAQHZDWFACWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3.
What are the key properties of (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate?
(3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate has a molecular weight of 456.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-4,4-difluoro-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate is sourced from PubChem (CID 14889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).