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

C8H12F2O7S — CID 58903316

IUPAC1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
SMILESCCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2O7S/c1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyGEAGCIUOILGVFW-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.56
Rot. Bonds6

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

1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid (PubChem CID 58903316) has the molecular formula C8H12F2O7S and a molecular weight of 290.24 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
PubChem CID58903316
Molecular FormulaC8H12F2O7S
Molecular Weight290.24 g/mol
Exact Mass290.03
IUPAC Name1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid
SMILESCCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H12F2O7S/c1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyGEAGCIUOILGVFW-UHFFFAOYSA-N
XLogP0.56
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-methylbutanoyloxymethyl 2-methylbutanoate
CID 20789926
2-(ethoxymethoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 118231624
2-(2-ethylhexoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021572
1,1-difluoro-2-oxo-2-triethylsilyloxyethanesulfonic acid
CID 157431021
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021584
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
ethane;ethyl 2-methylbutanoate
CID 144747106
(2R,4R)-5-(2,2-dimethylpropanoyloxymethoxy)-2,4-dimethyl-5-oxopentanoic acid
CID 54163012
1,1,2,2-tetrafluoro-4-[2-(2-methylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 121479999

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid (CID 58903316) is 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid is CCC(C)C(=O)OCOC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid?
The InChIKey is GEAGCIUOILGVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O7S/c1-3-5(2)6(11)16-4-17-7(12)8(9,10)18(13,14)15/h5H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid has a molecular weight of 290.24 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylbutanoyloxymethoxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 58903316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).