[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

C9H10F2O9S — CID 59440593

IUPAC[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OC1CCCOC1=O
InChIInChI=1S/C9H10F2O9S/c10-9(11,21-20-19-15)8(14)17-4-6(12)18-5-2-1-3-16-7(5)13/h5,15H,1-4H2
InChIKeyGHPCONCOOAHZLX-UHFFFAOYSA-N
MW332.23 g/mol
LogP0.44
Rot. Bonds7

About [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate

[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (PubChem CID 59440593) has the molecular formula C9H10F2O9S and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
PubChem CID59440593
Molecular FormulaC9H10F2O9S
Molecular Weight332.23 g/mol
Exact Mass332.00
IUPAC Name[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
SMILESO=C(COC(=O)C(F)(F)SOOO)OC1CCCOC1=O
InChIInChI=1S/C9H10F2O9S/c10-9(11,21-20-19-15)8(14)17-4-6(12)18-5-2-1-3-16-7(5)13/h5,15H,1-4H2
InChIKeyGHPCONCOOAHZLX-UHFFFAOYSA-N
XLogP0.44
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The IUPAC name of [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate (CID 59440593) is [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate.
What is the SMILES notation for [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The canonical SMILES for [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is O=C(COC(=O)C(F)(F)SOOO)OC1CCCOC1=O.
What is the InChIKey of [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
The InChIKey is GHPCONCOOAHZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O9S/c10-9(11,21-20-19-15)8(14)17-4-6(12)18-5-2-1-3-16-7(5)13/h5,15H,1-4H2.
What are the key properties of [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate?
[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate has a molecular weight of 332.23 g/mol, XLogP of 0.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate is sourced from PubChem (CID 59440593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).