3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate

C9H18F3NO6S2 — CID 87060020

IUPAC3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[NH+]1CCC(CCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17NO3S.CHF3O3S/c1-9-5-4-8(7-9)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h8H,2-7H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyJOVGOQMXXVHSGE-UHFFFAOYSA-N
MW357.37 g/mol
LogP-0.76
Rot. Bonds4

About 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate

3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate (PubChem CID 87060020) has the molecular formula C9H18F3NO6S2 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
PubChem CID87060020
Molecular FormulaC9H18F3NO6S2
Molecular Weight357.37 g/mol
Exact Mass357.05
IUPAC Name3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate
SMILESC[NH+]1CCC(CCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H17NO3S.CHF3O3S/c1-9-5-4-8(7-9)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h8H,2-7H2,1H3,(H,10,11,12);(H,5,6,7)
InChIKeyJOVGOQMXXVHSGE-UHFFFAOYSA-N
XLogP-0.76
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The IUPAC name of 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate (CID 87060020) is 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate.
What is the SMILES notation for 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The canonical SMILES for 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate is C[NH+]1CCC(CCCS(=O)(=O)O)C1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
The InChIKey is JOVGOQMXXVHSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S.CHF3O3S/c1-9-5-4-8(7-9)3-2-6-13(10,11)12;2-1(3,4)8(5,6)7/h8H,2-7H2,1H3,(H,10,11,12);(H,5,6,7).
What are the key properties of 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate?
3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate has a molecular weight of 357.37 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-1-ium-3-yl)propane-1-sulfonic acid;trifluoromethanesulfonate is sourced from PubChem (CID 87060020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).