4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium

C15H11NO3S — CID 102191570

IUPAC4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium
SMILESO=S(=O)(c1ccccc1)c1c[n+]([O-])cc2ccccc12
InChIInChI=1S/C15H11NO3S/c17-16-10-12-6-4-5-9-14(12)15(11-16)20(18,19)13-7-2-1-3-8-13/h1-11H
InChIKeyFYOIUYBGSPKBOQ-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.31
Rot. Bonds2

About 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium

4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium (PubChem CID 102191570) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium
PubChem CID102191570
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium
SMILESO=S(=O)(c1ccccc1)c1c[n+]([O-])cc2ccccc12
InChIInChI=1S/C15H11NO3S/c17-16-10-12-6-4-5-9-14(12)15(11-16)20(18,19)13-7-2-1-3-8-13/h1-11H
InChIKeyFYOIUYBGSPKBOQ-UHFFFAOYSA-N
XLogP2.31
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.31
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 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-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 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium?
The IUPAC name of 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium (CID 102191570) is 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium.
What is the SMILES notation for 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium?
The canonical SMILES for 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium is O=S(=O)(c1ccccc1)c1c[n+]([O-])cc2ccccc12.
What is the InChIKey of 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium?
The InChIKey is FYOIUYBGSPKBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-16-10-12-6-4-5-9-14(12)15(11-16)20(18,19)13-7-2-1-3-8-13/h1-11H.
What are the key properties of 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium?
4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium has a molecular weight of 285.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-oxidoisoquinolin-2-ium is sourced from PubChem (CID 102191570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).