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

C14H15NO3SSe — CID 177492621

IUPAC3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc([Se]c2ccccc2)cc1
InChIInChI=1S/C14H15NO3SSe/c16-19(17,18)12-4-9-15-10-7-14(8-11-15)20-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2
InChIKeyYYMXIMQXPFUUKR-UHFFFAOYSA-N
MW356.31 g/mol
LogP-0.44
Rot. Bonds6

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

3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate (PubChem CID 177492621) has the molecular formula C14H15NO3SSe and a molecular weight of 356.31 g/mol. Its IUPAC name is 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
PubChem CID177492621
Molecular FormulaC14H15NO3SSe
Molecular Weight356.31 g/mol
Exact Mass356.99
IUPAC Name3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1ccc([Se]c2ccccc2)cc1
InChIInChI=1S/C14H15NO3SSe/c16-19(17,18)12-4-9-15-10-7-14(8-11-15)20-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2
InChIKeyYYMXIMQXPFUUKR-UHFFFAOYSA-N
XLogP-0.44
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-bis(phenylselanyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 177396294
4-(4-ethenylpyridin-1-ium-1-yl)butane-1-sulfonate
CID 146220302
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
3-[2-[2-[2-[2-[1-(3-sulfonatopropyl)pyridin-1-ium-2-yl]ethylsulfanyl]ethylsulfanyl]ethyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 139533778
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
formaldehyde;phenylselanylbenzene
CID 174430151
phenylselanylbenzene;dihydrochloride
CID 87206847
4-cyano-4-phenylbutane-1-sulfonate
CID 131716210
sodium 3-[3-(3-sulfonatopropyl)imidazol-3-ium-1-yl]propane-1-sulfonate
CID 102041257
hydron;4-triphenylphosphaniumylbutane-1-sulfonate
CID 101393310
1-(11-phenylselanylundecyl)pyridin-1-ium
CID 141493542
1-phenylpyridin-1-ium;tetradecane-1-sulfonate;hydrate
CID 139204571

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate (CID 177492621) is 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1ccc([Se]c2ccccc2)cc1.
What is the InChIKey of 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate?
The InChIKey is YYMXIMQXPFUUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3SSe/c16-19(17,18)12-4-9-15-10-7-14(8-11-15)20-13-5-2-1-3-6-13/h1-3,5-8,10-11H,4,9,12H2.
What are the key properties of 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate?
3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate has a molecular weight of 356.31 g/mol, XLogP of -0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylselanylpyridin-1-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 177492621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).