(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

C10H19F3NO3S+ — CID 88546209

IUPAC(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO3S/c1-2-3-4-7-14(8-5-6-9-14)17-18(15,16)10(11,12)13/h2-9H2,1H3/q+1
InChIKeyNSJQCGRFHBZPJC-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.57
Rot. Bonds6

About (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate

(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (PubChem CID 88546209) has the molecular formula C10H19F3NO3S+ and a molecular weight of 290.33 g/mol. Its IUPAC name is (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
PubChem CID88546209
Molecular FormulaC10H19F3NO3S+
Molecular Weight290.33 g/mol
Exact Mass290.10
IUPAC Name(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate
SMILESCCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1
InChIInChI=1S/C10H19F3NO3S/c1-2-3-4-7-14(8-5-6-9-14)17-18(15,16)10(11,12)13/h2-9H2,1H3/q+1
InChIKeyNSJQCGRFHBZPJC-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The IUPAC name of (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate (CID 88546209) is (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate is CCCCC[N+]1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
The InChIKey is NSJQCGRFHBZPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3NO3S/c1-2-3-4-7-14(8-5-6-9-14)17-18(15,16)10(11,12)13/h2-9H2,1H3/q+1.
What are the key properties of (1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate?
(1-pentylpyrrolidin-1-ium-1-yl) trifluoromethanesulfonate has a molecular weight of 290.33 g/mol, XLogP of 2.57, 6 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) trifluoromethanesulfonate is sourced from PubChem (CID 88546209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).