3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate

C14H15NO4S — CID 3108930

IUPAC3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15NO4S/c16-20(17,18)12-4-9-15-10-7-14(8-11-15)19-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2
InChIKeyUVEURIRRRLDTGG-UHFFFAOYSA-N
MW293.34 g/mol
LogP1.70
Rot. Bonds6

About 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate

3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 3108930) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate
PubChem CID3108930
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C14H15NO4S/c16-20(17,18)12-4-9-15-10-7-14(8-11-15)19-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2
InChIKeyUVEURIRRRLDTGG-UHFFFAOYSA-N
XLogP1.70
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate (CID 3108930) is 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is UVEURIRRRLDTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c16-20(17,18)12-4-9-15-10-7-14(8-11-15)19-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2.
What are the key properties of 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate?
3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 293.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxypyridin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 3108930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).