2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate

C20H17NO4S — CID 4001523

IUPAC2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESO=C(Cc1ccccc1)c1cccc[n+]1Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C20H17NO4S/c22-19(14-16-8-2-1-3-9-16)18-11-6-7-13-21(18)15-17-10-4-5-12-20(17)26(23,24)25/h1-13H,14-15H2
InChIKeyQANLZPSFJSFHQF-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.35
Rot. Bonds6

About 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate

2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (PubChem CID 4001523) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
PubChem CID4001523
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
SMILESO=C(Cc1ccccc1)c1cccc[n+]1Cc1ccccc1S(=O)(=O)[O-]
InChIInChI=1S/C20H17NO4S/c22-19(14-16-8-2-1-3-9-16)18-11-6-7-13-21(18)15-17-10-4-5-12-20(17)26(23,24)25/h1-13H,14-15H2
InChIKeyQANLZPSFJSFHQF-UHFFFAOYSA-N
XLogP2.35
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.35
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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Related Compounds

benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
1-(1-benzylpyridin-1-ium-2-yl)-2-hydroxyethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731150
lithium 2-phenylacetate
CID 19205773
fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139732433
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
cyclopentyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139731074
CID 140615656
CID 140615656
1-(1-benzylpyridin-1-ium-4-yl)-2-phenylethanone
CID 54274280
[2-[[4-[(2-benzoylpyridin-1-ium-1-yl)methyl]phenyl]methyl]phenyl]-phenylmethanone
CID 59946813
1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
CID 87088424
2-[4-(difluoromethylsulfonyl)phenyl]-1-phenylethanone
CID 63199057

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The IUPAC name of 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate (CID 4001523) is 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate.
What is the SMILES notation for 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The canonical SMILES for 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is O=C(Cc1ccccc1)c1cccc[n+]1Cc1ccccc1S(=O)(=O)[O-].
What is the InChIKey of 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
The InChIKey is QANLZPSFJSFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c22-19(14-16-8-2-1-3-9-16)18-11-6-7-13-21(18)15-17-10-4-5-12-20(17)26(23,24)25/h1-13H,14-15H2.
What are the key properties of 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate?
2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate has a molecular weight of 367.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate is sourced from PubChem (CID 4001523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).