2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid

C5H8F2O6S — CID 118231624

IUPAC2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCOCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O6S/c1-2-12-3-13-4(8)5(6,7)14(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyBAQZVJVEYOCPOI-UHFFFAOYSA-N
MW234.18 g/mol
LogP0.00
Rot. Bonds5

About 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid

2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 118231624) has the molecular formula C5H8F2O6S and a molecular weight of 234.18 g/mol. Its IUPAC name is 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID118231624
Molecular FormulaC5H8F2O6S
Molecular Weight234.18 g/mol
Exact Mass234.00
IUPAC Name2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCCOCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C5H8F2O6S/c1-2-12-3-13-4(8)5(6,7)14(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyBAQZVJVEYOCPOI-UHFFFAOYSA-N
XLogP0.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
CID 58903316
1,1-difluoro-2-oxo-2-triethylsilyloxyethanesulfonic acid
CID 157431021
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
1,1-difluoro-2-[3-(3-hydroxypropoxy)propoxy]-2-oxoethanesulfonic acid
CID 88883230
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021584
ethyl 2-(ethoxymethoxy)-2,2-difluoroacetate
CID 88881294
2-(cyclobutylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 87664780
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
2-[5-[(2-ethyloxiran-2-yl)methoxy]pentoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 164777408
ethoxymethyl hydrogen sulfate
CID 87959816
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;2-methylpropan-2-amine
CID 87359948

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid (CID 118231624) is 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is CCOCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is BAQZVJVEYOCPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O6S/c1-2-12-3-13-4(8)5(6,7)14(9,10)11/h2-3H2,1H3,(H,9,10,11).
What are the key properties of 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid?
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 234.18 g/mol, XLogP of 0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 118231624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).