4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium

C18H12ClF2NO3S — CID 23114554

IUPAC4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)C(c1cc[n+]([O-])cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H12ClF2NO3S/c19-13-1-4-15(5-2-13)26(24,25)18(12-7-9-22(23)10-8-12)16-11-14(20)3-6-17(16)21/h1-11,18H
InChIKeyXZPIOQRPNMWFET-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.81
Rot. Bonds4

About 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium

4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium (PubChem CID 23114554) has the molecular formula C18H12ClF2NO3S and a molecular weight of 395.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium
PubChem CID23114554
Molecular FormulaC18H12ClF2NO3S
Molecular Weight395.81 g/mol
Exact Mass395.02
IUPAC Name4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)C(c1cc[n+]([O-])cc1)c1cc(F)ccc1F
InChIInChI=1S/C18H12ClF2NO3S/c19-13-1-4-15(5-2-13)26(24,25)18(12-7-9-22(23)10-8-12)16-11-14(20)3-6-17(16)21/h1-11,18H
InChIKeyXZPIOQRPNMWFET-UHFFFAOYSA-N
XLogP3.81
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium?
The IUPAC name of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium (CID 23114554) is 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium is O=S(=O)(c1ccc(Cl)cc1)C(c1cc[n+]([O-])cc1)c1cc(F)ccc1F.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium?
The InChIKey is XZPIOQRPNMWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2NO3S/c19-13-1-4-15(5-2-13)26(24,25)18(12-7-9-22(23)10-8-12)16-11-14(20)3-6-17(16)21/h1-11,18H.
What are the key properties of 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium?
4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium has a molecular weight of 395.81 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 23114554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).