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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Related Compounds

2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-[(3,3-dimethyl-1-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-5-yl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88566762
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89322155
1,1-difluoro-2-[(3-hydroxy-7,7-dimethyl-2-bicyclo[2.2.1]hept-3-enyl)methoxy]-2-oxoethanesulfonic acid
CID 89337872
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
1,1-difluoro-2-oxo-2-[2-(10-oxo-9-oxabicyclo[3.3.2]decan-3-yl)ethoxy]ethanesulfonic acid
CID 155121040
1,1-difluoro-2-[[5-(1-hydroxyethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]methoxy]-2-oxoethanesulfonic acid
CID 88965768
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
1,1-difluoro-2-[(2-hydroxy-3-bicyclo[3.3.1]nonanyl)methoxy]-2-oxoethanesulfonic acid
CID 89082668
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599

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).