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

C17H17F8N3O6S — CID 118239234

IUPAC[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOn1on1N1CC(O)C1)=C2
InChIInChI=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
InChIKeySKFFBWUVVKSJKA-UHFFFAOYSA-N
MW543.39 g/mol
LogP3.75
Rot. Bonds7

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 CID118239234
Molecular FormulaC17H17F8N3O6S
Molecular Weight543.39 g/mol
Exact Mass543.07
IUPAC Name[3-(3-hydroxyazetidin-1-yl)oxadiaziridin-2-yl]oxymethyl 8-ethyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCOn1on1N1CC(O)C1)=C2
InChIInChI=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
InChIKeySKFFBWUVVKSJKA-UHFFFAOYSA-N
XLogP3.75
TPSA91.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).