5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

C20H29F7NO7S- — CID 140614738

About 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate

5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (PubChem CID 140614738) has the molecular formula C20H29F7NO7S- and a molecular weight of 560.51 g/mol. Its IUPAC name is 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

Molecular Properties

• Compound Name: 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
• PubChem CID: 140614738
• Molecular Formula: C20H29F7NO7S-
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.16
• IUPAC Name: 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
• SMILES: C=C(C)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(CCCC)CCCC)C(F)(F)F
• InChI: InChI=1S/C20H30F7NO7S/c1-5-7-11-28(12-8-6-2)16(30)18(19(23,24)25,35-15(29)14(3)4)34-13-9-10-17(21,22)20(26,27)36(31,32)33/h3,5-13H2,1-2,4H3,(H,31,32,33)/p-1
• InChIKey: DOUFKIQFQMNQJR-UHFFFAOYSA-M
• XLogP: 4.36
• TPSA: 113.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The IUPAC name of 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate (CID 140614738) is 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate.

What is the SMILES notation for 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The canonical SMILES for 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is C=C(C)C(=O)OC(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)N(CCCC)CCCC)C(F)(F)F.

What is the InChIKey of 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

The InChIKey is DOUFKIQFQMNQJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H30F7NO7S/c1-5-7-11-28(12-8-6-2)16(30)18(19(23,24)25,35-15(29)14(3)4)34-13-9-10-17(21,22)20(26,27)36(31,32)33/h3,5-13H2,1-2,4H3,(H,31,32,33)/p-1.

What are the key properties of 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate?

5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate has a molecular weight of 560.51 g/mol, XLogP of 4.36, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(dibutylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 140614738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).