[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate

C20H16F4O8S — CID 165341039

IUPAC[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate
SMILESCS(=O)(=O)OC1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](OC(=O)c2cccc(F)c2)C1(F)F
InChIInChI=1S/C20H16F4O8S/c1-33(27,28)32-19-20(23,24)16(31-18(26)12-5-3-7-14(22)9-12)15(30-19)10-29-17(25)11-4-2-6-13(21)8-11/h2-9,15-16,19H,10H2,1H3/t15-,16-,19?/m1/s1
InChIKeyUJRNJIIWJDKIDY-QNRNLVPOSA-N
MW492.40 g/mol
LogP2.68
Rot. Bonds7

About [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate

[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate (PubChem CID 165341039) has the molecular formula C20H16F4O8S and a molecular weight of 492.40 g/mol. Its IUPAC name is [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate
PubChem CID165341039
Molecular FormulaC20H16F4O8S
Molecular Weight492.40 g/mol
Exact Mass492.05
IUPAC Name[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate
SMILESCS(=O)(=O)OC1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](OC(=O)c2cccc(F)c2)C1(F)F
InChIInChI=1S/C20H16F4O8S/c1-33(27,28)32-19-20(23,24)16(31-18(26)12-5-3-7-14(22)9-12)15(30-19)10-29-17(25)11-4-2-6-13(21)8-11/h2-9,15-16,19H,10H2,1H3/t15-,16-,19?/m1/s1
InChIKeyUJRNJIIWJDKIDY-QNRNLVPOSA-N
XLogP2.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 52.68
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 [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate?
The IUPAC name of [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate (CID 165341039) is [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate.
What is the SMILES notation for [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate?
The canonical SMILES for [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate is CS(=O)(=O)OC1O[C@H](COC(=O)c2cccc(F)c2)[C@@H](OC(=O)c2cccc(F)c2)C1(F)F.
What is the InChIKey of [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate?
The InChIKey is UJRNJIIWJDKIDY-QNRNLVPOSA-N. The full InChI is InChI=1S/C20H16F4O8S/c1-33(27,28)32-19-20(23,24)16(31-18(26)12-5-3-7-14(22)9-12)15(30-19)10-29-17(25)11-4-2-6-13(21)8-11/h2-9,15-16,19H,10H2,1H3/t15-,16-,19?/m1/s1.
What are the key properties of [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate?
[(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate has a molecular weight of 492.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-4,4-difluoro-3-(3-fluorobenzoyl)oxy-5-methylsulfonyloxyoxolan-2-yl]methyl 3-fluorobenzoate is sourced from PubChem (CID 165341039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).