4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol

C12H14N2O6S — CID 44818332

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol
SMILESCC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O6S/c1-9(15)7-8-19-11-12(14(16)20-13-11)21(17,18)10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3
InChIKeyDERRDYZENKFECJ-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.29
Rot. Bonds6

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol (PubChem CID 44818332) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol
PubChem CID44818332
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol
SMILESCC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14N2O6S/c1-9(15)7-8-19-11-12(14(16)20-13-11)21(17,18)10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3
InChIKeyDERRDYZENKFECJ-UHFFFAOYSA-N
XLogP0.29
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol (CID 44818332) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol is CC(O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol?
The InChIKey is DERRDYZENKFECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-9(15)7-8-19-11-12(14(16)20-13-11)21(17,18)10-5-3-2-4-6-10/h2-6,9,15H,7-8H2,1H3.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol has a molecular weight of 314.32 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butan-2-ol is sourced from PubChem (CID 44818332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).