1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid

C8H13F4NO5S2 — CID 88855174

IUPAC1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F4NO5S2/c1-6-2-4-13(5-3-6)19(14,15)7(9,10)8(11,12)20(16,17)18/h6H,2-5H2,1H3,(H,16,17,18)
InChIKeyYBTZZVZAFKHZED-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.12
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid

1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid (PubChem CID 88855174) has the molecular formula C8H13F4NO5S2 and a molecular weight of 343.32 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid
PubChem CID88855174
Molecular FormulaC8H13F4NO5S2
Molecular Weight343.32 g/mol
Exact Mass343.02
IUPAC Name1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid
SMILESCC1CCN(S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)CC1
InChIInChI=1S/C8H13F4NO5S2/c1-6-2-4-13(5-3-6)19(14,15)7(9,10)8(11,12)20(16,17)18/h6H,2-5H2,1H3,(H,16,17,18)
InChIKeyYBTZZVZAFKHZED-UHFFFAOYSA-N
XLogP1.12
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1,1,2,2,3,3-hexafluoro-N-methyl-3-piperidin-1-ylsulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 58240456
1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonate
CID 59217481
(1,1,2,2,3,3-Hexafluoro-3-piperidin-1-ylsulfonylpropyl) hydrogen sulfite
CID 59611901
1-[1,1,2,2,3,3-Hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylpiperidine
CID 59672421
4-Methyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59862750
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 68261275
1,1,2,2-Tetrafluoro-2-piperidin-1-ylsulfonylethanesulfonic acid
CID 88487573
4-Methyl-1-(1,1,2,2-tetrafluoropropylsulfonyl)piperidine
CID 88854828
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3,5-dimethylpiperidine
CID 88869798
1,1,2,2,3,3-Hexafluoro-3-(4-methylpiperidin-1-yl)sulfonylpropane-1-sulfonic acid
CID 88919244
1,1,2,2,3,3-hexafluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 88919292

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid (CID 88855174) is 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid is CC1CCN(S(=O)(=O)C(F)(F)C(F)(F)S(=O)(=O)O)CC1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid?
The InChIKey is YBTZZVZAFKHZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NO5S2/c1-6-2-4-13(5-3-6)19(14,15)7(9,10)8(11,12)20(16,17)18/h6H,2-5H2,1H3,(H,16,17,18).
What are the key properties of 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid has a molecular weight of 343.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(4-methylpiperidin-1-yl)sulfonylethanesulfonic acid is sourced from PubChem (CID 88855174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).