5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide

C8H7N3O4S — CID 44542293

IUPAC5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide
SMILESNS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H7N3O4S/c9-16(13,14)8-7(11(12)15-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14)
InChIKeyURWBEJZZFHZFJY-UHFFFAOYSA-N
MW241.23 g/mol
LogP-0.38
Rot. Bonds2

About 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide

5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide (PubChem CID 44542293) has the molecular formula C8H7N3O4S and a molecular weight of 241.23 g/mol. Its IUPAC name is 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide.

Molecular Properties

Compound Name5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide
PubChem CID44542293
Molecular FormulaC8H7N3O4S
Molecular Weight241.23 g/mol
Exact Mass241.02
IUPAC Name5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide
SMILESNS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H7N3O4S/c9-16(13,14)8-7(11(12)15-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14)
InChIKeyURWBEJZZFHZFJY-UHFFFAOYSA-N
XLogP-0.38
TPSA113.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide?
The IUPAC name of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide (CID 44542293) is 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide.
What is the SMILES notation for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide?
The canonical SMILES for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide is NS(=O)(=O)c1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide?
The InChIKey is URWBEJZZFHZFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O4S/c9-16(13,14)8-7(11(12)15-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,13,14).
What are the key properties of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide?
5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide has a molecular weight of 241.23 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-sulfonamide is sourced from PubChem (CID 44542293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).