4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate

C16H19NO4S — CID 126483054

IUPAC4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate
SMILESCCC[n+]1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.O=C[O-]
InChIInChI=1S/C15H18NO2S.CH2O2/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18;2-1-3/h4-8,10-12H,3,9H2,1-2H3;1H,(H,2,3)/q+1;/p-1
InChIKeyOEJQNYXHTALYGU-UHFFFAOYSA-M
MW321.40 g/mol
LogP0.82
Rot. Bonds4

About 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate

4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate (PubChem CID 126483054) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate
PubChem CID126483054
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate
SMILESCCC[n+]1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.O=C[O-]
InChIInChI=1S/C15H18NO2S.CH2O2/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18;2-1-3/h4-8,10-12H,3,9H2,1-2H3;1H,(H,2,3)/q+1;/p-1
InChIKeyOEJQNYXHTALYGU-UHFFFAOYSA-M
XLogP0.82
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-[3-[4-[3-(1-propylpyridin-1-ium-4-yl)phenyl]sulfonylbutylsulfonyl]phenyl]pyridin-1-ium diiodide
CID 118599992
4-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 170341986
1-hexyl-4-(1-hexylpyridin-1-ium-4-yl)pyridin-1-ium;methanesulfonate
CID 71429109
methanesulfonate;1-octyl-4-(1-octylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71429108
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
2-(3-methylsulfonylphenyl)thiophene
CID 141164326
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
3-(3-methylsulfonylphenyl)pyridine;hydrochloride
CID 53406635
1-methyl-3-[4-[(3-methylsulfonylphenyl)methylsulfonyl]phenyl]benzene
CID 58378906
3-(3-methylsulfonylphenyl)-2-propan-2-ylpyridine
CID 90162283
2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
CID 53220172
2-bromo-5-(3-methylsulfonylphenyl)phenol
CID 171383332

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate?
The IUPAC name of 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate (CID 126483054) is 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate is CCC[n+]1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.O=C[O-].
What is the InChIKey of 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate?
The InChIKey is OEJQNYXHTALYGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18NO2S.CH2O2/c1-3-9-16-10-7-13(8-11-16)14-5-4-6-15(12-14)19(2,17)18;2-1-3/h4-8,10-12H,3,9H2,1-2H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate?
4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate has a molecular weight of 321.40 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-1-propylpyridin-1-ium formate is sourced from PubChem (CID 126483054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).