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

C11H12N2O6S — CID 15290151

IUPAC3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O6S/c1-17-7-8-18-10-11(13(14)19-12-10)20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyOUZXWGYXTKYDND-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.17
Rot. Bonds6

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

3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 15290151) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID15290151
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O6S/c1-17-7-8-18-10-11(13(14)19-12-10)20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyOUZXWGYXTKYDND-UHFFFAOYSA-N
XLogP0.17
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium (CID 15290151) is 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium is COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is OUZXWGYXTKYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-17-7-8-18-10-11(13(14)19-12-10)20(15,16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium?
3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 300.29 g/mol, XLogP of 0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(2-methoxyethoxy)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 15290151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).