1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H12F8N2O9S — CID 122699728

About 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 122699728) has the molecular formula C15H12F8N2O9S and a molecular weight of 548.32 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 122699728
• Molecular Formula: C15H12F8N2O9S
• Molecular Weight: 548.32 g/mol
• Exact Mass: 548.01
• IUPAC Name: 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2
• InChI: InChI=1S/C15H12F8N2O9S/c1-7-2-10(35(19,20,21,22)23)3-8-4-11(13(15(16,17)18)34-12(7)8)14(26)33-9(5-31-24(27)28)6-32-25(29)30/h2-4,9,13H,5-6H2,1H3
• InChIKey: OPEHUZILJTVBKU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 140.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.32
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 122699728) is 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is Cc1cc(S(F)(F)(F)(F)F)cc2c1OC(C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2.

What is the InChIKey of 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is OPEHUZILJTVBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F8N2O9S/c1-7-2-10(35(19,20,21,22)23)3-8-4-11(13(15(16,17)18)34-12(7)8)14(26)33-9(5-31-24(27)28)6-32-25(29)30/h2-4,9,13H,5-6H2,1H3.

What are the key properties of 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 548.32 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dinitrooxypropan-2-yl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 122699728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).