3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

C9H14F3NO6S2 — CID 174654879

IUPAC3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1C=CC=CC1
InChIInChI=1S/C8H13NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5H,4,6-8H2,(H,10,11,12);(H,5,6,7)
InChIKeyQQWSJVZBJIGOIE-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.04
Rot. Bonds4

About 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid

3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 174654879) has the molecular formula C9H14F3NO6S2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID174654879
Molecular FormulaC9H14F3NO6S2
Molecular Weight353.34 g/mol
Exact Mass353.02
IUPAC Name3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1C=CC=CC1
InChIInChI=1S/C8H13NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5H,4,6-8H2,(H,10,11,12);(H,5,6,7)
InChIKeyQQWSJVZBJIGOIE-UHFFFAOYSA-N
XLogP1.04
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.04
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-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 174654879) is 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=S(=O)(O)CCCN1C=CC=CC1.
What is the InChIKey of 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is QQWSJVZBJIGOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S.CHF3O3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9;2-1(3,4)8(5,6)7/h1-3,5H,4,6-8H2,(H,10,11,12);(H,5,6,7).
What are the key properties of 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 353.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 174654879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).