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

C17H14F8N2O12S — CID 155182119

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

1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182119) has the molecular formula C17H14F8N2O12S and a molecular weight of 622.35 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182119
• Molecular Formula: C17H14F8N2O12S
• Molecular Weight: 622.35 g/mol
• Exact Mass: 622.01
• IUPAC Name: 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (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)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2
• InChI: InChI=1S/C17H14F8N2O12S/c1-8-2-11(40(21,22,23,24)25)3-9-4-12(14(17(18,19)20)39-13(8)9)15(28)34-7-35-16(29)38-10(5-36-26(30)31)6-37-27(32)33/h2-4,10,14H,5-7H2,1H3/t14-/m0/s1
• InChIKey: NHHFWLJHUTYSOC-AWEZNQCLSA-N
• XLogP: 4.80
• TPSA: 175.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.35
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182119) is 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

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

The canonical SMILES for 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (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)OC(CO[N+](=O)[O-])CO[N+](=O)[O-])=C2.

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

The InChIKey is NHHFWLJHUTYSOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F8N2O12S/c1-8-2-11(40(21,22,23,24)25)3-9-4-12(14(17(18,19)20)39-13(8)9)15(28)34-7-35-16(29)38-10(5-36-26(30)31)6-37-27(32)33/h2-4,10,14H,5-7H2,1H3/t14-/m0/s1.

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

1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 622.35 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dinitrooxypropan-2-yloxycarbonyloxymethyl (2S)-8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).