2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid

C13H22F2O7S — CID 163841251

IUPAC2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCC(=O)C(C)(OCC(F)(F)S(=O)(=O)O)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22F2O7S/c1-6-9(16)12(5,22-10(17)11(3,4)7-2)21-8-13(14,15)23(18,19)20/h6-8H2,1-5H3,(H,18,19,20)
InChIKeyJVFIQXYPJVGRRJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.16
Rot. Bonds9

About 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid

2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 163841251) has the molecular formula C13H22F2O7S and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID163841251
Molecular FormulaC13H22F2O7S
Molecular Weight360.38 g/mol
Exact Mass360.11
IUPAC Name2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCC(=O)C(C)(OCC(F)(F)S(=O)(=O)O)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22F2O7S/c1-6-9(16)12(5,22-10(17)11(3,4)7-2)21-8-13(14,15)23(18,19)20/h6-8H2,1-5H3,(H,18,19,20)
InChIKeyJVFIQXYPJVGRRJ-UHFFFAOYSA-N
XLogP2.16
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.16
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-(2,2-dimethylbutanoyloxycarbamoyloxy)-1,1-difluoroethanesulfonic acid
CID 118231775
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-2,3,3-trimethylbutane-2-sulfonate;methane
CID 157454900
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
2,2-diethoxypentan-3-one
CID 163406008
2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 159166736
2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 159333367
[4,4,4-trifluoro-2-methyl-3,3-bis(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
CID 59310486
[2-methyl-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 58004990
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethanesulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-ethoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-methoxy-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate;4-[2-(2,2-dimethylbutanoyloxy)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;methane
CID 161313604
disodium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonic acid;sulfate
CID 172748865

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid (CID 163841251) is 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid is CCC(=O)C(C)(OCC(F)(F)S(=O)(=O)O)OC(=O)C(C)(C)CC.
What is the InChIKey of 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is JVFIQXYPJVGRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O7S/c1-6-9(16)12(5,22-10(17)11(3,4)7-2)21-8-13(14,15)23(18,19)20/h6-8H2,1-5H3,(H,18,19,20).
What are the key properties of 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 360.38 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylbutanoyloxy)-3-oxopentan-2-yl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 163841251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).