benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate

C14H13NO5S — CID 12038330

IUPACbenzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1cccc[n+]1[O-])OCc1ccccc1
InChIInChI=1S/C14H13NO5S/c16-14(20-10-12-6-2-1-3-7-12)11-21(18,19)13-8-4-5-9-15(13)17/h1-9H,10-11H2
InChIKeyOQTDWMWYFLHYCL-UHFFFAOYSA-N
MW307.33 g/mol
LogP0.84
Rot. Bonds5

About benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate

benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate (PubChem CID 12038330) has the molecular formula C14H13NO5S and a molecular weight of 307.33 g/mol. Its IUPAC name is benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate.

Molecular Properties

Compound Namebenzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate
PubChem CID12038330
Molecular FormulaC14H13NO5S
Molecular Weight307.33 g/mol
Exact Mass307.05
IUPAC Namebenzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate
SMILESO=C(CS(=O)(=O)c1cccc[n+]1[O-])OCc1ccccc1
InChIInChI=1S/C14H13NO5S/c16-14(20-10-12-6-2-1-3-7-12)11-21(18,19)13-8-4-5-9-15(13)17/h1-9H,10-11H2
InChIKeyOQTDWMWYFLHYCL-UHFFFAOYSA-N
XLogP0.84
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate?
The IUPAC name of benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate (CID 12038330) is benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate.
What is the SMILES notation for benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate?
The canonical SMILES for benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate is O=C(CS(=O)(=O)c1cccc[n+]1[O-])OCc1ccccc1.
What is the InChIKey of benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate?
The InChIKey is OQTDWMWYFLHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5S/c16-14(20-10-12-6-2-1-3-7-12)11-21(18,19)13-8-4-5-9-15(13)17/h1-9H,10-11H2.
What are the key properties of benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate?
benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate has a molecular weight of 307.33 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate is sourced from PubChem (CID 12038330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).