aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium

C16H22F8N3O5S+ — CID 144889751

About aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium

aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium (PubChem CID 144889751) has the molecular formula C16H22F8N3O5S+ and a molecular weight of 520.42 g/mol. Its IUPAC name is aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium.

Molecular Properties

• Compound Name: aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
• PubChem CID: 144889751
• Molecular Formula: C16H22F8N3O5S+
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.11
• IUPAC Name: aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium
• SMILES: C1CNC1.Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON)=C2.[NH3+]O
• InChI: InChI=1S/C13H11F8NO4S.C3H7N.H4NO/c1-6-2-8(27(17,18,19,20)21)3-7-4-9(12(23)24-5-25-22)11(13(14,15)16)26-10(6)7;1-2-4-3-1;1-2/h2-4,11H,5,22H2,1H3;4H,1-3H2;2H,1H3/q;;+1
• InChIKey: WPRWWXRUEFLCKQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 130.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium?

The IUPAC name of aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium (CID 144889751) is aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium.

What is the SMILES notation for aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium?

The canonical SMILES for aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium is C1CNC1.Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OCON)=C2.[NH3+]O.

What is the InChIKey of aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium?

The InChIKey is WPRWWXRUEFLCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F8NO4S.C3H7N.H4NO/c1-6-2-8(27(17,18,19,20)21)3-7-4-9(12(23)24-5-25-22)11(13(14,15)16)26-10(6)7;1-2-4-3-1;1-2/h2-4,11H,5,22H2,1H3;4H,1-3H2;2H,1H3/q;;+1.

What are the key properties of aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium?

aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium has a molecular weight of 520.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for aminooxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate;azetidine;hydroxyazanium is sourced from PubChem (CID 144889751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).