1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid

C7H12F2O5S — CID 129070703

IUPAC1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
SMILESCC(C)C(C)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-4(2)5(3)14-6(10)7(8,9)15(11,12)13/h4-5H,1-3H3,(H,11,12,13)
InChIKeyXZLGMDLWKXRMOZ-UHFFFAOYSA-N
MW246.23 g/mol
LogP1.05
Rot. Bonds4

About 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid

1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid (PubChem CID 129070703) has the molecular formula C7H12F2O5S and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
PubChem CID129070703
Molecular FormulaC7H12F2O5S
Molecular Weight246.23 g/mol
Exact Mass246.04
IUPAC Name1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
SMILESCC(C)C(C)OC(=O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C7H12F2O5S/c1-4(2)5(3)14-6(10)7(8,9)15(11,12)13/h4-5H,1-3H3,(H,11,12,13)
InChIKeyXZLGMDLWKXRMOZ-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Difluoro-2-oxo-2-propan-2-yloxyethanesulfonic acid
CID 15152839
Butan-2-yl 2,2-difluoro-2-fluorosulfonylacetate
CID 18364186
1,1-Difluoro-2-oxo-2-propoxyethanesulfonic acid
CID 21180036
2-Acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 23149406
2-Methylpropyl 2,2-difluoro-2-fluorosulfonylacetate
CID 53661919
3-Methylbutyl 2,2-difluoro-2-fluorosulfonylacetate
CID 53691600
2-(2,2-Dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57562181
1,1,3,3,3-Pentafluoro-2-(2-methylpropanoyloxy)propane-1-sulfonate
CID 57603530
1,1,3,3,3-Pentafluoro-2-(2-methylpropanoyloxy)propane-1-sulfonic acid
CID 57603531
1,1,3,3,3-Pentafluoro-2-propanoyloxypropane-1-sulfonic acid
CID 57603538
1,1,3,3,3-Pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate
CID 57793683
1,1,3,3,3-Pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonic acid
CID 57793684

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid (CID 129070703) is 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid is CC(C)C(C)OC(=O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid?
The InChIKey is XZLGMDLWKXRMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O5S/c1-4(2)5(3)14-6(10)7(8,9)15(11,12)13/h4-5H,1-3H3,(H,11,12,13).
What are the key properties of 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid?
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid has a molecular weight of 246.23 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid is sourced from PubChem (CID 129070703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).