[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H17F8N3O6S — CID 118239234

About [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118239234) has the molecular formula C17H17F8N3O6S and a molecular weight of 543.39 g/mol. Its IUPAC name is [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 118239234
• Molecular Formula: C17H17F8N3O6S
• Molecular Weight: 543.39 g/mol
• Exact Mass: 543.07
• IUPAC Name: [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOn1on1N1CC(O)C1)=C2
• InChI: InChI=1S/C17H17F8N3O6S/c1-2-9-3-12(35(21,22,23,24)25)4-10-5-13(15(17(18,19)20)33-14(9)10)16(30)31-8-32-28-27(34-28)26-6-11(29)7-26/h3-5,11,15,29H,2,6-8H2,1H3
• InChIKey: SKFFBWUVVKSJKA-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 91.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.39
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118239234) is [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOn1on1N1CC(O)C1)=C2.

What is the InChIKey of [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is SKFFBWUVVKSJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F8N3O6S/c1-2-9-3-12(35(21,22,23,24)25)4-10-5-13(15(17(18,19)20)33-14(9)10)16(30)31-8-32-28-27(34-28)26-6-11(29)7-26/h3-5,11,15,29H,2,6-8H2,1H3.

What are the key properties of [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 543.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118239234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).