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

C9H8N2O5S — CID 15290152

IUPAC3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O5S/c1-15-8-9(11(12)16-10-8)17(13,14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXVNIYPMJNCBPTH-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.15
Rot. Bonds3

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

3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 15290152) has the molecular formula C9H8N2O5S and a molecular weight of 256.24 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID15290152
Molecular FormulaC9H8N2O5S
Molecular Weight256.24 g/mol
Exact Mass256.02
IUPAC Name3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H8N2O5S/c1-15-8-9(11(12)16-10-8)17(13,14)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyXVNIYPMJNCBPTH-UHFFFAOYSA-N
XLogP0.15
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.15
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-methoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium (CID 15290152) is 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium is COc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is XVNIYPMJNCBPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5S/c1-15-8-9(11(12)16-10-8)17(13,14)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium?
3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 256.24 g/mol, XLogP of 0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-methoxy-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 15290152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).