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

C10H10N2O5S — CID 10221081

IUPAC3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O5S/c1-2-16-9-10(12(13)17-11-9)18(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyHWPOZMMTECRYLB-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.54
Rot. Bonds4

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

3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 10221081) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID10221081
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H10N2O5S/c1-2-16-9-10(12(13)17-11-9)18(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyHWPOZMMTECRYLB-UHFFFAOYSA-N
XLogP0.54
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium (CID 10221081) is 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium is CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is HWPOZMMTECRYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-2-16-9-10(12(13)17-11-9)18(14,15)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium?
3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 270.27 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-ethoxy-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 10221081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).