3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid

C9H13F3NO6S2+ — CID 71510468

IUPAC3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCC[n+]1ccccc1
InChIInChI=1S/C8H11NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-6H,4,7-8H2;(H,5,6,7)/p+1
InChIKeyLLOWBQCNXDQAMW-UHFFFAOYSA-O
MW352.33 g/mol
LogP0.65
Rot. Bonds4

About 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid

3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 71510468) has the molecular formula C9H13F3NO6S2+ and a molecular weight of 352.33 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID71510468
Molecular FormulaC9H13F3NO6S2+
Molecular Weight352.33 g/mol
Exact Mass352.01
IUPAC Name3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCC[n+]1ccccc1
InChIInChI=1S/C8H11NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-6H,4,7-8H2;(H,5,6,7)/p+1
InChIKeyLLOWBQCNXDQAMW-UHFFFAOYSA-O
XLogP0.65
TPSA112.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 71510468) is 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCC[n+]1ccccc1.
What is the InChIKey of 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is LLOWBQCNXDQAMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5-6H,4,7-8H2;(H,5,6,7)/p+1.
What are the key properties of 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid?
3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 352.33 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 71510468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).