1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid

C8H10F2O7S — CID 129190016

IUPAC1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
SMILESO=C1CCC(COC(=O)C(F)(F)S(=O)(=O)O)CO1
InChIInChI=1S/C8H10F2O7S/c9-8(10,18(13,14)15)7(12)17-4-5-1-2-6(11)16-3-5/h5H,1-4H2,(H,13,14,15)
InChIKeyPPUWYWNBHGEUAK-UHFFFAOYSA-N
MW288.22 g/mol
LogP-0.04
Rot. Bonds4

About 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid (PubChem CID 129190016) has the molecular formula C8H10F2O7S and a molecular weight of 288.22 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
PubChem CID129190016
Molecular FormulaC8H10F2O7S
Molecular Weight288.22 g/mol
Exact Mass288.01
IUPAC Name1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid
SMILESO=C1CCC(COC(=O)C(F)(F)S(=O)(=O)O)CO1
InChIInChI=1S/C8H10F2O7S/c9-8(10,18(13,14)15)7(12)17-4-5-1-2-6(11)16-3-5/h5H,1-4H2,(H,13,14,15)
InChIKeyPPUWYWNBHGEUAK-UHFFFAOYSA-N
XLogP-0.04
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid (CID 129190016) is 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid is O=C1CCC(COC(=O)C(F)(F)S(=O)(=O)O)CO1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid?
The InChIKey is PPUWYWNBHGEUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O7S/c9-8(10,18(13,14)15)7(12)17-4-5-1-2-6(11)16-3-5/h5H,1-4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid has a molecular weight of 288.22 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(6-oxooxan-3-yl)methoxy]ethanesulfonic acid is sourced from PubChem (CID 129190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).