4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

C14H10N2O4S — CID 12613559

IUPAC4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESO=S(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C14H10N2O4S/c17-16-13(11-7-3-1-4-8-11)14(15-20-16)21(18,19)12-9-5-2-6-10-12/h1-10H
InChIKeyFSTIOGUUUMQBCU-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.81
Rot. Bonds3

About 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 12613559) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID12613559
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESO=S(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C14H10N2O4S/c17-16-13(11-7-3-1-4-8-11)14(15-20-16)21(18,19)12-9-5-2-6-10-12/h1-10H
InChIKeyFSTIOGUUUMQBCU-UHFFFAOYSA-N
XLogP1.81
TPSA87.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-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-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 12613559) is 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is O=S(=O)(c1ccccc1)c1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is FSTIOGUUUMQBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c17-16-13(11-7-3-1-4-8-11)14(15-20-16)21(18,19)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 302.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 12613559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).