benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone

C20H19NO4S — CID 87282076

IUPACbenzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
SMILESCC(=O)c1cccc[n+]1Cc1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H14NO.C6H6O3S/c1-12(16)14-9-5-6-10-15(14)11-13-7-3-2-4-8-13;7-10(8,9)6-4-2-1-3-5-6/h2-10H,11H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyRYSNPHXEETUVLO-UHFFFAOYSA-M
MW369.44 g/mol
LogP2.82
Rot. Bonds4

About benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone

benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone (PubChem CID 87282076) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone.

Molecular Properties

Compound Namebenzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
PubChem CID87282076
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namebenzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
SMILESCC(=O)c1cccc[n+]1Cc1ccccc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C14H14NO.C6H6O3S/c1-12(16)14-9-5-6-10-15(14)11-13-7-3-2-4-8-13;7-10(8,9)6-4-2-1-3-5-6/h2-10H,11H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyRYSNPHXEETUVLO-UHFFFAOYSA-M
XLogP2.82
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.82
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

1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
CID 87088424
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CID 87281395
1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
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1-benzylpyridin-1-ium-3-sulfonate;hydron
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CID 157453988
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CID 91434520
fluoromethyl 1-benzylpyridin-1-ium-2-carboxylate
CID 139732433
benzenesulfonate;bis(tribenzyl(methyl)phosphanium)
CID 158781349
benzenesulfonate;thorium(4+)
CID 158251260
aluminum;benzene;benzenesulfonate
CID 174875104
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CID 22604243

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone?
The IUPAC name of benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone (CID 87282076) is benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone.
What is the SMILES notation for benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone?
The canonical SMILES for benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone is CC(=O)c1cccc[n+]1Cc1ccccc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone?
The InChIKey is RYSNPHXEETUVLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO.C6H6O3S/c1-12(16)14-9-5-6-10-15(14)11-13-7-3-2-4-8-13;7-10(8,9)6-4-2-1-3-5-6/h2-10H,11H2,1H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone?
benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone has a molecular weight of 369.44 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone is sourced from PubChem (CID 87282076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).