1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine

C8H15F2NO5S2 — CID 58961847

IUPAC1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
SMILESCC1CCCC(C)N1S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C8H15F2NO5S2/c1-6-4-3-5-7(2)11(6)18(13,14)8(9,10)17-16-15-12/h6-7,12H,3-5H2,1-2H3
InChIKeyOPUFKNGLTKTMBT-UHFFFAOYSA-N
MW307.34 g/mol
LogP2.20
Rot. Bonds5

About 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine

1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine (PubChem CID 58961847) has the molecular formula C8H15F2NO5S2 and a molecular weight of 307.34 g/mol. Its IUPAC name is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine.

Molecular Properties

Compound Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
PubChem CID58961847
Molecular FormulaC8H15F2NO5S2
Molecular Weight307.34 g/mol
Exact Mass307.04
IUPAC Name1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
SMILESCC1CCCC(C)N1S(=O)(=O)C(F)(F)SOOO
InChIInChI=1S/C8H15F2NO5S2/c1-6-4-3-5-7(2)11(6)18(13,14)8(9,10)17-16-15-12/h6-7,12H,3-5H2,1-2H3
InChIKeyOPUFKNGLTKTMBT-UHFFFAOYSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-Difluoroethylsulfonyl)-2,6-dimethylpiperidine
CID 58122733
1-(Difluoromethylsulfonyl)-2,6-dimethylpiperidine
CID 58436028
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonylpiperidine
CID 58961840
1-[Difluoro(oxidoperoxysulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine
CID 58961846
2-Methyl-1-(trifluoromethylsulfonyl)piperidine
CID 85727493
1,1,2,2,3,3-Hexafluoro-3-(2-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 89032176
4-(2,6-Dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
CID 89153503
1-(2,6-Dimethylpiperidin-1-yl)sulfonyl-1,1-difluoro-2-methylpropane-2-sulfonic acid
CID 90320455
Difluoro-(2-methylpiperidin-1-yl)sulfonylmethanesulfonic acid
CID 118132314
1-(1,1,2,2,3,3-Hexafluoropropylsulfonyl)-2,6-dimethylpiperidine
CID 126638172
1,2-Dimethyl-1-propylpiperidinium bis(trifluoromethanesulfonyl)imide
CID 131731721
1,2-Dimethyl-1-propylpiperidin-1-ium;methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 157458632

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine?
The IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine (CID 58961847) is 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine.
What is the SMILES notation for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine?
The canonical SMILES for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine is CC1CCCC(C)N1S(=O)(=O)C(F)(F)SOOO.
What is the InChIKey of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine?
The InChIKey is OPUFKNGLTKTMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO5S2/c1-6-4-3-5-7(2)11(6)18(13,14)8(9,10)17-16-15-12/h6-7,12H,3-5H2,1-2H3.
What are the key properties of 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine?
1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine has a molecular weight of 307.34 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(trioxidanylsulfanyl)methyl]sulfonyl-2,6-dimethylpiperidine is sourced from PubChem (CID 58961847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).