[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C17H15F8NO9S — CID 155182160

About [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate

[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182160) has the molecular formula C17H15F8NO9S and a molecular weight of 561.36 g/mol. Its IUPAC name is [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182160
• Molecular Formula: C17H15F8NO9S
• Molecular Weight: 561.36 g/mol
• Exact Mass: 561.03
• IUPAC Name: [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• SMILES: C[C@@H](CCO[N+](=O)[O-])OC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F
• InChI: InChI=1S/C17H15F8NO9S/c1-9(4-5-33-26(29)30)34-16(28)32-8-31-15(27)12-7-10-6-11(36(21,22,23,24)25)2-3-13(10)35-14(12)17(18,19)20/h2-3,6-7,9,14H,4-5,8H2,1H3/t9-,14-/m0/s1
• InChIKey: ZCZYNUKOMZJVKZ-XPTSAGLGSA-N
• XLogP: 5.69
• TPSA: 123.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.36
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182160) is [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

What is the SMILES notation for [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The canonical SMILES for [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is C[C@@H](CCO[N+](=O)[O-])OC(=O)OCOC(=O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F.

What is the InChIKey of [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The InChIKey is ZCZYNUKOMZJVKZ-XPTSAGLGSA-N. The full InChI is InChI=1S/C17H15F8NO9S/c1-9(4-5-33-26(29)30)34-16(28)32-8-31-15(27)12-7-10-6-11(36(21,22,23,24)25)2-3-13(10)35-14(12)17(18,19)20/h2-3,6-7,9,14H,4-5,8H2,1H3/t9-,14-/m0/s1.

What are the key properties of [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

[(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 561.36 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-nitrooxybutan-2-yl]oxycarbonyloxymethyl (2S)-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).