1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate

C6H5F2O7S- — CID 58021581

IUPAC1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate
SMILESO=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H6F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3H,1-2H2,(H,11,12,13)/p-1
InChIKeyCQLFKZZBRQJFKX-UHFFFAOYSA-M
MW259.16 g/mol
LogP-1.02
Rot. Bonds3

About 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate

1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate (PubChem CID 58021581) has the molecular formula C6H5F2O7S- and a molecular weight of 259.16 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate
PubChem CID58021581
Molecular FormulaC6H5F2O7S-
Molecular Weight259.16 g/mol
Exact Mass258.97
IUPAC Name1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate
SMILESO=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C6H6F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3H,1-2H2,(H,11,12,13)/p-1
InChIKeyCQLFKZZBRQJFKX-UHFFFAOYSA-M
XLogP-1.02
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate (CID 58021581) is 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate is O=C1OCCC1OC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate?
The InChIKey is CQLFKZZBRQJFKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6F2O7S/c7-6(8,16(11,12)13)5(10)15-3-1-2-14-4(3)9/h3H,1-2H2,(H,11,12,13)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate?
1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate has a molecular weight of 259.16 g/mol, XLogP of -1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-(2-oxooxolan-3-yl)oxyethanesulfonate is sourced from PubChem (CID 58021581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).