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

C12H14N2O5S — CID 46888535

IUPAC3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O5S/c1-2-3-9-18-11-12(14(15)19-13-11)20(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyKBSWKHHWTIRMAM-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.32
Rot. Bonds6

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

3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 46888535) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID46888535
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O5S/c1-2-3-9-18-11-12(14(15)19-13-11)20(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyKBSWKHHWTIRMAM-UHFFFAOYSA-N
XLogP1.32
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(benzenesulfonyl)-4-butoxy-2-oxido-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 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium (CID 46888535) is 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium is CCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is KBSWKHHWTIRMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-2-3-9-18-11-12(14(15)19-13-11)20(16,17)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium?
3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 298.32 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-butoxy-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 46888535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).