3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate

C13H14F9NO4S — CID 158900423

IUPAC3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.OCCCc1cc[n+](C(F)(F)C(F)CC(F)(F)F)cc1
InChIInChI=1S/C12H14F6NO.CHF3O3S/c13-10(8-11(14,15)16)12(17,18)19-5-3-9(4-6-19)2-1-7-20;2-1(3,4)8(5,6)7/h3-6,10,20H,1-2,7-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyJFJHFZLVNXFNQV-UHFFFAOYSA-M
MW451.31 g/mol
LogP2.79
Rot. Bonds6

About 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate

3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate (PubChem CID 158900423) has the molecular formula C13H14F9NO4S and a molecular weight of 451.31 g/mol. Its IUPAC name is 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate
PubChem CID158900423
Molecular FormulaC13H14F9NO4S
Molecular Weight451.31 g/mol
Exact Mass451.05
IUPAC Name3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.OCCCc1cc[n+](C(F)(F)C(F)CC(F)(F)F)cc1
InChIInChI=1S/C12H14F6NO.CHF3O3S/c13-10(8-11(14,15)16)12(17,18)19-5-3-9(4-6-19)2-1-7-20;2-1(3,4)8(5,6)7/h3-6,10,20H,1-2,7-8H2;(H,5,6,7)/q+1;/p-1
InChIKeyJFJHFZLVNXFNQV-UHFFFAOYSA-M
XLogP2.79
TPSA81.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)pyridin-1-ium-4-yl]propan-1-ol
CID 87827286
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
3-[1-[[4-[[4-(3-hydroxypropyl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]propan-1-ol
CID 24844758
sulfanium 1,1,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 160759853
N-tert-butyl-4-(3-hydroxypropyl)benzenesulfonamide
CID 39371133
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-N,N-bis(2-hydroxyethyl)pyridin-1-ium-4-carboxamide;trifluoromethanesulfonate
CID 87830182
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986
1,1,2,2-tetrafluoro-2-[4-[2-(4-hydroxybutoxy)ethyl]phenoxy]sulfonylethanesulfonate
CID 58364018
3-[4-[[4-(3-hydroxypropyl)phenyl]methyl]phenyl]propan-1-ol
CID 91082526
8-[1-(8-hydroxyoctyl)pyridin-1-ium-4-yl]octan-1-ol
CID 146193284
[3-(2-hydroxyethyl)-5-phenylpent-1-ynyl]-phenyliodanium;trifluoromethanesulfonate
CID 10962570

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate?
The IUPAC name of 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate (CID 158900423) is 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate.
What is the SMILES notation for 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate?
The canonical SMILES for 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.OCCCc1cc[n+](C(F)(F)C(F)CC(F)(F)F)cc1.
What is the InChIKey of 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate?
The InChIKey is JFJHFZLVNXFNQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F6NO.CHF3O3S/c13-10(8-11(14,15)16)12(17,18)19-5-3-9(4-6-19)2-1-7-20;2-1(3,4)8(5,6)7/h3-6,10,20H,1-2,7-8H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate?
3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate has a molecular weight of 451.31 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1,2,4,4,4-hexafluorobutyl)pyridin-1-ium-4-yl]propan-1-ol;trifluoromethanesulfonate is sourced from PubChem (CID 158900423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).