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

C10H16F3NO6S2 — CID 175007235

IUPAC3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1=CC=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H15NO3S.CHF3O3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h2,4-5H,3,6-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyYDTMNLLYUMIARY-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.43
Rot. Bonds4

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

3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (PubChem CID 175007235) has the molecular formula C10H16F3NO6S2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
PubChem CID175007235
Molecular FormulaC10H16F3NO6S2
Molecular Weight367.37 g/mol
Exact Mass367.04
IUPAC Name3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid
SMILESCC1=CC=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H15NO3S.CHF3O3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h2,4-5H,3,6-8H2,1H3,(H,11,12,13);(H,5,6,7)
InChIKeyYDTMNLLYUMIARY-UHFFFAOYSA-N
XLogP1.43
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.43
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-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The IUPAC name of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid (CID 175007235) is 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The canonical SMILES for 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is CC1=CC=CN(CCCS(=O)(=O)O)C1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
The InChIKey is YDTMNLLYUMIARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S.CHF3O3S/c1-9-4-2-5-10(8-9)6-3-7-14(11,12)13;2-1(3,4)8(5,6)7/h2,4-5H,3,6-8H2,1H3,(H,11,12,13);(H,5,6,7).
What are the key properties of 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid?
3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid has a molecular weight of 367.37 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-pyridin-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 175007235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).