3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium

C16H12FNO4S — CID 177283400

IUPAC3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccco3)c[n+]([O-])c2)cc1F
InChIInChI=1S/C16H12FNO4S/c1-11-4-5-12(8-15(11)17)13-7-14(10-18(19)9-13)23(20,21)16-3-2-6-22-16/h2-10H,1H3
InChIKeyGTJNXJPSPACVNB-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.86
Rot. Bonds3

About 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium

3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium (PubChem CID 177283400) has the molecular formula C16H12FNO4S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium
PubChem CID177283400
Molecular FormulaC16H12FNO4S
Molecular Weight333.34 g/mol
Exact Mass333.05
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium
SMILESCc1ccc(-c2cc(S(=O)(=O)c3ccco3)c[n+]([O-])c2)cc1F
InChIInChI=1S/C16H12FNO4S/c1-11-4-5-12(8-15(11)17)13-7-14(10-18(19)9-13)23(20,21)16-3-2-6-22-16/h2-10H,1H3
InChIKeyGTJNXJPSPACVNB-UHFFFAOYSA-N
XLogP2.86
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Fluoro-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22181962
2-[4-(4-Fluorophenyl)furan-2-yl]sulfonyl-3-pyridin-4-yl-1,2-oxazol-5-one
CID 69839577
4-(2-Fluoropyridin-3-yl)-5-[(6-methoxypyridin-3-yl)sulfonyl]thiophene-2-carbaldehyde
CID 86631621
3-[3-Fluoro-5-[(5-methylsulfonylfuran-3-yl)methoxy]phenyl]pyridine
CID 154851412
2-Methoxy-5-[4-(4-methylsulfonylphenyl)furan-3-yl]pyridine
CID 22182028
2-[3-(4-Propan-2-ylphenyl)sulfonylfuran-2-yl]sulfanylpyridine
CID 59127332
2-[3-(4-Propan-2-ylphenyl)sulfonylfuran-2-yl]sulfinylpyridine
CID 70930906
2-[3-(4-Propan-2-ylphenyl)sulfanylfuran-2-yl]sulfanylpyridine
CID 142945860
2-[3-(4-Propan-2-ylphenyl)sulfonylfuran-2-yl]sulfonylpyridine
CID 10318294
5-[4-(Pyridin-4-ylmethyl)phenyl]sulfonylfuran-2-carbaldehyde
CID 82368750
N-(4-(furan-3-yl)benzyl)pyridine-3-sulfonamide
CID 119103344

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium (CID 177283400) is 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium is Cc1ccc(-c2cc(S(=O)(=O)c3ccco3)c[n+]([O-])c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium?
The InChIKey is GTJNXJPSPACVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4S/c1-11-4-5-12(8-15(11)17)13-7-14(10-18(19)9-13)23(20,21)16-3-2-6-22-16/h2-10H,1H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium?
3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium has a molecular weight of 333.34 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-(furan-2-ylsulfonyl)-1-oxidopyridin-1-ium is sourced from PubChem (CID 177283400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).