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

C11H12N2O6S — CID 44561690

IUPAC3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCCCO)no[n+]1[O-]
InChIInChI=1S/C11H12N2O6S/c14-7-4-8-18-10-11(13(15)19-12-10)20(16,17)9-5-2-1-3-6-9/h1-3,5-6,14H,4,7-8H2
InChIKeyQIWYEOCQAIGINY-UHFFFAOYSA-N
MW300.29 g/mol
LogP-0.10
Rot. Bonds6

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

3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol (PubChem CID 44561690) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol
PubChem CID44561690
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol
SMILESO=S(=O)(c1ccccc1)c1c(OCCCO)no[n+]1[O-]
InChIInChI=1S/C11H12N2O6S/c14-7-4-8-18-10-11(13(15)19-12-10)20(16,17)9-5-2-1-3-6-9/h1-3,5-6,14H,4,7-8H2
InChIKeyQIWYEOCQAIGINY-UHFFFAOYSA-N
XLogP-0.10
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
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-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol?
The IUPAC name of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol (CID 44561690) is 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol?
The canonical SMILES for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol is O=S(=O)(c1ccccc1)c1c(OCCCO)no[n+]1[O-].
What is the InChIKey of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol?
The InChIKey is QIWYEOCQAIGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-7-4-8-18-10-11(13(15)19-12-10)20(16,17)9-5-2-1-3-6-9/h1-3,5-6,14H,4,7-8H2.
What are the key properties of 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol?
3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol has a molecular weight of 300.29 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]propan-1-ol is sourced from PubChem (CID 44561690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).