2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid

C6H8F2O7S — CID 129070607

IUPAC2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F2O7S/c1-4(9)14-2-5(10)15-3-6(7,8)16(11,12)13/h2-3H2,1H3,(H,11,12,13)
InChIKeyLUQFLVGIXRWQCI-UHFFFAOYSA-N
MW262.19 g/mol
LogP-0.43
Rot. Bonds5

About 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid

2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid (PubChem CID 129070607) has the molecular formula C6H8F2O7S and a molecular weight of 262.19 g/mol. Its IUPAC name is 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
PubChem CID129070607
Molecular FormulaC6H8F2O7S
Molecular Weight262.19 g/mol
Exact Mass262.00
IUPAC Name2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
SMILESCC(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C6H8F2O7S/c1-4(9)14-2-5(10)15-3-6(7,8)16(11,12)13/h2-3H2,1H3,(H,11,12,13)
InChIKeyLUQFLVGIXRWQCI-UHFFFAOYSA-N
XLogP-0.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-0.43
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

1,1-difluoro-2-[2-(2-fluoroprop-2-enoyloxy)acetyl]oxyethanesulfonic acid
CID 58352275
2-(2-cyclopentyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid
CID 58091899
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]ethanesulfonic acid
CID 58352344
1,1-difluoro-2-tridecanoyloxyethanesulfonic acid
CID 129070493
2-(3,5-dimethylhexanoyloxy)-1,1-difluoroethanesulfonic acid
CID 159477294
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310069
sodium;1,1-difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;hydride
CID 173069557
2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid
CID 118030918
1,1-difluoro-2-(2,2,3,3,3-pentafluoropropanoyloxy)ethanesulfonic acid
CID 59266970
1,1-difluoro-2-[2-(7-oxabicyclo[2.2.1]heptane-2-carbonyloxy)acetyl]oxyethanesulfonic acid
CID 58091850
1,1-difluoro-2-(2-phenylacetyl)oxyethanesulfonic acid
CID 59318562

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid (CID 129070607) is 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid is CC(=O)OCC(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is LUQFLVGIXRWQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O7S/c1-4(9)14-2-5(10)15-3-6(7,8)16(11,12)13/h2-3H2,1H3,(H,11,12,13).
What are the key properties of 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid?
2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 262.19 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxyacetyl)oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 129070607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).