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

C17H15F8NO9S — CID 155182375

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

1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 155182375) has the molecular formula C17H15F8NO9S and a molecular weight of 561.36 g/mol. Its IUPAC name is 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
• PubChem CID: 155182375
• Molecular Formula: C17H15F8NO9S
• Molecular Weight: 561.36 g/mol
• Exact Mass: 561.03
• IUPAC Name: 1-nitrooxypropan-2-yloxycarbonyloxymethyl 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)OCOC(=O)OC(C)CO[N+](=O)[O-])=C2
• InChI: InChI=1S/C17H15F8NO9S/c1-8-3-11(36(21,22,23,24)25)4-10-5-12(14(17(18,19)20)35-13(8)10)15(27)31-7-32-16(28)34-9(2)6-33-26(29)30/h3-5,9,14H,6-7H2,1-2H3
• InChIKey: NMEWZWBGQCSFRS-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 123.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.36
LogP ≤ 5	5.61
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 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate?

The IUPAC name of 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 155182375) is 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

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

The canonical SMILES for 1-nitrooxypropan-2-yloxycarbonyloxymethyl 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)OCOC(=O)OC(C)CO[N+](=O)[O-])=C2.

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

The InChIKey is NMEWZWBGQCSFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F8NO9S/c1-8-3-11(36(21,22,23,24)25)4-10-5-12(14(17(18,19)20)35-13(8)10)15(27)31-7-32-16(28)34-9(2)6-33-26(29)30/h3-5,9,14H,6-7H2,1-2H3.

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

1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 561.36 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-nitrooxypropan-2-yloxycarbonyloxymethyl 8-methyl-6-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 155182375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).