1-octylpyrrolidin-1-ium;trifluoromethanesulfonate

C13H26F3NO3S — CID 87256809

IUPAC1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h2-12H2,1H3;(H,5,6,7)
InChIKeySTRGXLUTCCEGHD-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.08
Rot. Bonds7

About 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate

1-octylpyrrolidin-1-ium;trifluoromethanesulfonate (PubChem CID 87256809) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
PubChem CID87256809
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C12H25N.CHF3O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h2-12H2,1H3;(H,5,6,7)
InChIKeySTRGXLUTCCEGHD-UHFFFAOYSA-N
XLogP2.08
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methylpyrrolidinium trifluoromethanesulfonate
CID 87178006
N-octyl-N,N-diethylammonium trifluoromethanesulfonate
CID 177866626
Trifluoromethanesulfonate;trioctylazanium
CID 19765319
1-Pentylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87130804
1-Methyl-1-octylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87256814
1-Hexyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87580427
Trifluoromethanesulfonate;trihexadecylazanium
CID 87608148
1-Butyl-2-methylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 87653493
Dodecyl(dimethyl)azanium;trifluoromethanesulfonate
CID 87893491
1-Hexylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118062449
1-Butylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118062451
1-Heptylpyrrolidin-1-ium;trifluoromethanesulfonate
CID 118435322

Frequently Asked Questions

What is the IUPAC name of 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate (CID 87256809) is 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate is CCCCCCCC[NH+]1CCCC1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate?
The InChIKey is STRGXLUTCCEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.CHF3O3S/c1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h2-12H2,1H3;(H,5,6,7).
What are the key properties of 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate?
1-octylpyrrolidin-1-ium;trifluoromethanesulfonate has a molecular weight of 333.42 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrrolidin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87256809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).