1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

C8H10F2O8S2 — CID 89007067

IUPAC1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1
InChIInChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15)
InChIKeyOMFVOKOWKKIQBP-UHFFFAOYSA-N
MW336.29 g/mol
LogP-0.36
Rot. Bonds5

About 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (PubChem CID 89007067) has the molecular formula C8H10F2O8S2 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
PubChem CID89007067
Molecular FormulaC8H10F2O8S2
Molecular Weight336.29 g/mol
Exact Mass335.98
IUPAC Name1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
SMILESO=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1
InChIInChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15)
InChIKeyOMFVOKOWKKIQBP-UHFFFAOYSA-N
XLogP-0.36
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(1,4-oxathian-2-yloxy)-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 59157356
1,1-difluoro-2-[[5-(1,4-oxathian-2-yloxymethyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 89309933
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-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-9-yl)oxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89000422
1,1-difluoro-2-[2-(3-methylidene-2-oxocyclohexyl)oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 88997909
[3-(1,4-oxathian-2-yloxy)-3-oxoprop-1-en-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88980694
1,1-difluoro-2-oxo-2-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]ethanesulfonic acid
CID 90328909
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
1,1-difluoro-2-(2-hydroxyoxolan-3-yl)oxy-2-oxoethanesulfonic acid
CID 146727546
2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid
CID 146773811
1,1-difluoro-2-oxo-2-[[5-[2-oxo-2-(2-oxooxolan-3-yl)oxyethoxy]carbonyl-2-adamantyl]oxy]ethanesulfonic acid
CID 88942468
1,1-difluoro-2-[2-[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl]oxy-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 118265746

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid (CID 89007067) is 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is O=C(COC(=O)C(F)(F)S(=O)(=O)O)OC1CSCCO1.
What is the InChIKey of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
The InChIKey is OMFVOKOWKKIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O8S2/c9-8(10,20(13,14)15)7(12)17-3-5(11)18-6-4-19-2-1-16-6/h6H,1-4H2,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid has a molecular weight of 336.29 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89007067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).