2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C18H18F8N2O9S — CID 155182475

About 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182475) has the molecular formula C18H18F8N2O9S and a molecular weight of 590.40 g/mol. Its IUPAC name is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182475
• Molecular Formula: C18H18F8N2O9S
• Molecular Weight: 590.40 g/mol
• Exact Mass: 590.06
• IUPAC Name: 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: CN(CCOC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F)CCO[N+](=O)[O-]
• InChI: InChI=1S/C18H18F8N2O9S/c1-27(5-7-36-28(31)32)4-6-33-17(30)35-10-34-16(29)13-9-11-8-12(38(22,23,24,25)26)2-3-14(11)37-15(13)18(19,20)21/h2-3,8-9,15H,4-7,10H2,1H3/t15-/m0/s1
• InChIKey: PPVGZFAEAYEQHL-HNNXBMFYSA-N
• XLogP: 4.84
• TPSA: 126.67 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.40
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182475) is 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CN(CCOC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F)CCO[N+](=O)[O-].

What is the InChIKey of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is PPVGZFAEAYEQHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18F8N2O9S/c1-27(5-7-36-28(31)32)4-6-33-17(30)35-10-34-16(29)13-9-11-8-12(38(22,23,24,25)26)2-3-14(11)37-15(13)18(19,20)21/h2-3,8-9,15H,4-7,10H2,1H3/t15-/m0/s1.

What are the key properties of 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 590.40 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl(2-nitrooxyethyl)amino]ethoxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).