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

C12H10N2O6S — CID 52941065

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCC#CCO)no[n+]1[O-]
InChIInChI=1S/C12H10N2O6S/c15-8-4-5-9-19-11-12(14(16)20-13-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7,15H,8-9H2
InChIKeyAJJJIWYQURFNED-UHFFFAOYSA-N
MW310.29 g/mol
LogP-0.48
Rot. Bonds4

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

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol (PubChem CID 52941065) has the molecular formula C12H10N2O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol
PubChem CID52941065
Molecular FormulaC12H10N2O6S
Molecular Weight310.29 g/mol
Exact Mass310.03
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCC#CCO)no[n+]1[O-]
InChIInChI=1S/C12H10N2O6S/c15-8-4-5-9-19-11-12(14(16)20-13-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7,15H,8-9H2
InChIKeyAJJJIWYQURFNED-UHFFFAOYSA-N
XLogP-0.48
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]but-2-yn-1-ol?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol (CID 52941065) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol is O=S(=O)(c1ccccc1)c1c(OCC#CCO)no[n+]1[O-].
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol?
The InChIKey is AJJJIWYQURFNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6S/c15-8-4-5-9-19-11-12(14(16)20-13-11)21(17,18)10-6-2-1-3-7-10/h1-3,6-7,15H,8-9H2.
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-yn-1-ol has a molecular weight of 310.29 g/mol, XLogP of -0.48, 4 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]but-2-yn-1-ol is sourced from PubChem (CID 52941065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).