2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium

C13H11ClFNO3S — CID 12857684

IUPAC2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1cccc(Cl)c1F)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H11ClFNO3S/c1-9(10-5-4-6-11(14)13(10)15)20(18,19)12-7-2-3-8-16(12)17/h2-9H,1H3
InChIKeyBDRWGMWZBONJID-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.65
Rot. Bonds3

About 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium

2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 12857684) has the molecular formula C13H11ClFNO3S and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID12857684
Molecular FormulaC13H11ClFNO3S
Molecular Weight315.75 g/mol
Exact Mass315.01
IUPAC Name2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1cccc(Cl)c1F)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H11ClFNO3S/c1-9(10-5-4-6-11(14)13(10)15)20(18,19)12-7-2-3-8-16(12)17/h2-9H,1H3
InChIKeyBDRWGMWZBONJID-UHFFFAOYSA-N
XLogP2.65
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.65
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'}

Analyze 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (CID 12857684) is 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is CC(c1cccc(Cl)c1F)S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is BDRWGMWZBONJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO3S/c1-9(10-5-4-6-11(14)13(10)15)20(18,19)12-7-2-3-8-16(12)17/h2-9H,1H3.
What are the key properties of 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 315.75 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 12857684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).