[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium

C8H15F2O5S+ — CID 123275050

IUPAC[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
SMILESCCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[OH2+]
InChIInChI=1S/C8H14F2O5S/c1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-5H2,1-3H3,(H,12,13,14)/p+1
InChIKeyARYXPUVHIMMKSC-UHFFFAOYSA-O
MW261.27 g/mol
LogP0.61
Rot. Bonds5

About [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium

[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium (PubChem CID 123275050) has the molecular formula C8H15F2O5S+ and a molecular weight of 261.27 g/mol. Its IUPAC name is [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium.

Molecular Properties

Compound Name[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
PubChem CID123275050
Molecular FormulaC8H15F2O5S+
Molecular Weight261.27 g/mol
Exact Mass261.06
IUPAC Name[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
SMILESCCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[OH2+]
InChIInChI=1S/C8H14F2O5S/c1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-5H2,1-3H3,(H,12,13,14)/p+1
InChIKeyARYXPUVHIMMKSC-UHFFFAOYSA-O
XLogP0.61
TPSA83.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium?
The IUPAC name of [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium (CID 123275050) is [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium.
What is the SMILES notation for [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium?
The canonical SMILES for [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium is CCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[OH2+].
What is the InChIKey of [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium?
The InChIKey is ARYXPUVHIMMKSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14F2O5S/c1-4-7(2,3)6(11)15-5-8(9,10)16(12,13)14/h4-5H2,1-3H3,(H,12,13,14)/p+1.
What are the key properties of [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium?
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium has a molecular weight of 261.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium is sourced from PubChem (CID 123275050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).