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

C15H12F8N2O9S — CID 144889722

IUPAC1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C([2H])([2H])c1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2
InChIInChI=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/t13-/m0/s1/i1D3
InChIKeyOPEHUZILJTVBKU-FUPFOCIHSA-N
MW551.34 g/mol
LogP4.69
Rot. Bonds10

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

1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 144889722) has the molecular formula C15H12F8N2O9S and a molecular weight of 551.34 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID144889722
Molecular FormulaC15H12F8N2O9S
Molecular Weight551.34 g/mol
Exact Mass551.03
IUPAC Name1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILES[2H]C([2H])([2H])c1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2
InChIInChI=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/t13-/m0/s1/i1D3
InChIKeyOPEHUZILJTVBKU-FUPFOCIHSA-N
XLogP4.69
TPSA140.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 144889722) is 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is [2H]C([2H])([2H])c1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](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 (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is OPEHUZILJTVBKU-FUPFOCIHSA-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/t13-/m0/s1/i1D3.
What are the key properties of 1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
1,3-dinitrooxypropan-2-yl (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 551.34 g/mol, XLogP of 4.69, 10 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 (2S)-6-(pentafluoro-λ6-sulfanyl)-8-(trideuteriomethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 144889722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).