5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid

C23H45F2NO5S2 — CID 89153426

IUPAC5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid
SMILESCCC(CC(CC)(CC)S(=O)(=O)N1CCCCC1)C(CC)(CC)C(F)(F)C(CC)S(=O)(=O)O
InChIInChI=1S/C23H45F2NO5S2/c1-7-19(22(11-5,12-6)23(24,25)20(8-2)32(27,28)29)18-21(9-3,10-4)33(30,31)26-16-14-13-15-17-26/h19-20H,7-18H2,1-6H3,(H,27,28,29)
InChIKeyCJTFOAZDEIFQNG-UHFFFAOYSA-N
MW517.75 g/mol
LogP5.89
Rot. Bonds14

About 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid

5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid (PubChem CID 89153426) has the molecular formula C23H45F2NO5S2 and a molecular weight of 517.75 g/mol. Its IUPAC name is 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid.

Molecular Properties

Compound Name5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid
PubChem CID89153426
Molecular FormulaC23H45F2NO5S2
Molecular Weight517.75 g/mol
Exact Mass517.27
IUPAC Name5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid
SMILESCCC(CC(CC)(CC)S(=O)(=O)N1CCCCC1)C(CC)(CC)C(F)(F)C(CC)S(=O)(=O)O
InChIInChI=1S/C23H45F2NO5S2/c1-7-19(22(11-5,12-6)23(24,25)20(8-2)32(27,28)29)18-21(9-3,10-4)33(30,31)26-16-14-13-15-17-26/h19-20H,7-18H2,1-6H3,(H,27,28,29)
InChIKeyCJTFOAZDEIFQNG-UHFFFAOYSA-N
XLogP5.89
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 55.89
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

3,5-Ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
CID 88869797
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 88966615
3-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966724
5-Ethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088501
4,4-Difluoro-5-methyl-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89088536
5-[Butyl(2-ethylhexyl)sulfamoyl]-4,4-difluoroheptane-3-sulfonic acid
CID 89153415
4,4-Difluoro-3-methyl-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 89153460
3,3-Difluoro-4-methyl-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
CID 89153477
5-(3-Azaspiro[5.5]undecan-3-ylsulfonyl)-3-ethyl-4,4-difluorohexane-3-sulfonic acid
CID 89153500
3,5-Diethyl-4,4-difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89360843
Difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid
CID 118200321
1,1,2,2,3,3-Hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118200322

Frequently Asked Questions

What is the IUPAC name of 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid?
The IUPAC name of 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid (CID 89153426) is 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid.
What is the SMILES notation for 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid?
The canonical SMILES for 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid is CCC(CC(CC)(CC)S(=O)(=O)N1CCCCC1)C(CC)(CC)C(F)(F)C(CC)S(=O)(=O)O.
What is the InChIKey of 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid?
The InChIKey is CJTFOAZDEIFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45F2NO5S2/c1-7-19(22(11-5,12-6)23(24,25)20(8-2)32(27,28)29)18-21(9-3,10-4)33(30,31)26-16-14-13-15-17-26/h19-20H,7-18H2,1-6H3,(H,27,28,29).
What are the key properties of 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid?
5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid has a molecular weight of 517.75 g/mol, XLogP of 5.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,8-tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid is sourced from PubChem (CID 89153426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).