4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium

C19H17FNO2S+ — CID 14958246

IUPAC4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium
SMILESO=S(=O)(Cc1cc[n+](Cc2cccc(F)c2)cc1)c1ccccc1
InChIInChI=1S/C19H17FNO2S/c20-18-6-4-5-17(13-18)14-21-11-9-16(10-12-21)15-24(22,23)19-7-2-1-3-8-19/h1-13H,14-15H2/q+1
InChIKeyMUFFITWLZIBYJS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.14
Rot. Bonds5

About 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium

4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium (PubChem CID 14958246) has the molecular formula C19H17FNO2S+ and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium
PubChem CID14958246
Molecular FormulaC19H17FNO2S+
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium
SMILESO=S(=O)(Cc1cc[n+](Cc2cccc(F)c2)cc1)c1ccccc1
InChIInChI=1S/C19H17FNO2S/c20-18-6-4-5-17(13-18)14-21-11-9-16(10-12-21)15-24(22,23)19-7-2-1-3-8-19/h1-13H,14-15H2/q+1
InChIKeyMUFFITWLZIBYJS-UHFFFAOYSA-N
XLogP3.14
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-N,N-dimethylpyridin-1-ium-4-amine
CID 8864261
4-(benzenesulfonylmethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 51955516
1-benzylsulfonyl-3-iodobenzene
CID 145226686
(4-benzylsulfonylphenyl)boronic acid;methane
CID 158684616
1-(benzenesulfonylmethyl)-3-methoxybenzene;ethane
CID 176977930
1-[(3-fluorophenyl)methyl]pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139732268
2-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydroisoquinolin-2-ium
CID 8876858
3-[(4-fluorophenyl)sulfonylmethyl]aniline
CID 43382293
3-fluoro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 25046873
1-[4-(benzenesulfonylmethyl)phenyl]propan-2-ol
CID 174823491
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-3-(benzenesulfonylmethyl)-N-methylbenzamide
CID 56566627
(3E)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
CID 118708858

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium?
The IUPAC name of 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium (CID 14958246) is 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium?
The canonical SMILES for 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium is O=S(=O)(Cc1cc[n+](Cc2cccc(F)c2)cc1)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium?
The InChIKey is MUFFITWLZIBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FNO2S/c20-18-6-4-5-17(13-18)14-21-11-9-16(10-12-21)15-24(22,23)19-7-2-1-3-8-19/h1-13H,14-15H2/q+1.
What are the key properties of 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium?
4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium has a molecular weight of 342.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-1-[(3-fluorophenyl)methyl]pyridin-1-ium is sourced from PubChem (CID 14958246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).