(3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

C16H15F8N3O6S — CID 154312112

About (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium

(3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (PubChem CID 154312112) has the molecular formula C16H15F8N3O6S and a molecular weight of 529.36 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.

Molecular Properties

• Compound Name: (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
• PubChem CID: 154312112
• Molecular Formula: C16H15F8N3O6S
• Molecular Weight: 529.36 g/mol
• Exact Mass: 529.06
• IUPAC Name: (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CC(O)C1)=C2
• InChI: InChI=1S/C16H15F8N3O6S/c1-8-2-11(34(20,21,22,23)24)3-9-4-12(14(16(17,18)19)33-13(8)9)15(29)31-7-32-25-27(30)26-5-10(28)6-26/h2-4,10,14,28H,5-7H2,1H3/t14-/m0/s1
• InChIKey: DYKDZKGJSMIDRS-AWEZNQCLSA-N
• XLogP: 4.35
• TPSA: 106.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.36
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?

The IUPAC name of (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium (CID 154312112) is (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium.

What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?

The canonical SMILES for (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCON=[N+]([O-])N1CC(O)C1)=C2.

What is the InChIKey of (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?

The InChIKey is DYKDZKGJSMIDRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15F8N3O6S/c1-8-2-11(34(20,21,22,23)24)3-9-4-12(14(16(17,18)19)33-13(8)9)15(29)31-7-32-25-27(30)26-5-10(28)6-26/h2-4,10,14,28H,5-7H2,1H3/t14-/m0/s1.

What are the key properties of (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium?

(3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium has a molecular weight of 529.36 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxyazetidin-1-yl)-[[(2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxymethoxyimino]-oxidoazanium is sourced from PubChem (CID 154312112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).