(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H11F8NO8S — CID 122699665

About (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699665) has the molecular formula C15H11F8NO8S and a molecular weight of 517.30 g/mol. Its IUPAC name is (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 122699665
• Molecular Formula: C15H11F8NO8S
• Molecular Weight: 517.30 g/mol
• Exact Mass: 517.01
• IUPAC Name: (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CO[N+](=O)[O-])=C2
• InChI: InChI=1S/C15H11F8NO8S/c1-7-2-9(33(19,20,21,22)23)3-8-4-10(13(15(16,17)18)32-12(7)8)14(26)30-6-29-11(25)5-31-24(27)28/h2-4,13H,5-6H2,1H3/t13-/m0/s1
• InChIKey: RGKFOQDBYBCVJJ-ZDUSSCGKSA-N
• XLogP: 4.61
• TPSA: 114.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.30
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699665) is (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OCOC(=O)CO[N+](=O)[O-])=C2.

What is the InChIKey of (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is RGKFOQDBYBCVJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H11F8NO8S/c1-7-2-9(33(19,20,21,22)23)3-8-4-10(13(15(16,17)18)32-12(7)8)14(26)30-6-29-11(25)5-31-24(27)28/h2-4,13H,5-6H2,1H3/t13-/m0/s1.

What are the key properties of (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

(2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 517.30 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitrooxyacetyl)oxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).