(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C13H19F9NO3S+ — CID 87816231

IUPAC(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC[N+]1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H19F9NO3S/c1-2-3-4-7-23(8-5-6-9-23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-9H2,1H3/q+1
InChIKeyOJLZEOKHIHPBIA-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.47
Rot. Bonds9

About (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87816231) has the molecular formula C13H19F9NO3S+ and a molecular weight of 440.35 g/mol. Its IUPAC name is (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87816231
Molecular FormulaC13H19F9NO3S+
Molecular Weight440.35 g/mol
Exact Mass440.09
IUPAC Name(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCCCCC[N+]1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H19F9NO3S/c1-2-3-4-7-23(8-5-6-9-23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-9H2,1H3/q+1
InChIKeyOJLZEOKHIHPBIA-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87816231) is (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCCCC[N+]1(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCC1.
What is the InChIKey of (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is OJLZEOKHIHPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F9NO3S/c1-2-3-4-7-23(8-5-6-9-23)26-27(24,25)13(21,22)11(16,17)10(14,15)12(18,19)20/h2-9H2,1H3/q+1.
What are the key properties of (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
(1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 440.35 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentylpyrrolidin-1-ium-1-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87816231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).