azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium

C16H15F8N3O5S — CID 118238531

About azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium

azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium (PubChem CID 118238531) has the molecular formula C16H15F8N3O5S and a molecular weight of 516.38 g/mol. Its IUPAC name is azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium.

Molecular Properties

• Compound Name: azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium
• PubChem CID: 118238531
• Molecular Formula: C16H15F8N3O5S
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.08
• IUPAC Name: azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium
• SMILES: [2H]C([2H])([2H])c1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CCC1)=C2
• InChI: InChI=1S/C16H15F8N3O5S/c1-9-5-11(33(20,21,22,23)24)6-10-7-12(14(16(17,18)19)32-13(9)10)15(28)30-8-31-25-27(29)26-3-2-4-26/h5-7,14H,2-4,8H2,1H3/i1D3
• InChIKey: HFIBLCKYZOCFLA-FIBGUPNXSA-N
• XLogP: 5.37
• TPSA: 86.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium?

The IUPAC name of azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium (CID 118238531) is azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium.

What is the SMILES notation for azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium?

The canonical SMILES for azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium is [2H]C([2H])([2H])c1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CCC1)=C2.

What is the InChIKey of azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium?

The InChIKey is HFIBLCKYZOCFLA-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H15F8N3O5S/c1-9-5-11(33(20,21,22,23)24)6-10-7-12(14(16(17,18)19)32-13(9)10)15(28)30-8-31-25-27(29)26-3-2-4-26/h5-7,14H,2-4,8H2,1H3/i1D3.

What are the key properties of azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium?

azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium has a molecular weight of 516.38 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-1-yl-oxido-[[6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]azanium is sourced from PubChem (CID 118238531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).