carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate

C41H39F9N2O19S — CID 159599244

About carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate

carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate (PubChem CID 159599244) has the molecular formula C41H39F9N2O19S and a molecular weight of 1066.81 g/mol. Its IUPAC name is carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate.

Molecular Properties

• Compound Name: carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
• PubChem CID: 159599244
• Molecular Formula: C41H39F9N2O19S
• Molecular Weight: 1066.81 g/mol
• Exact Mass: 1066.17
• IUPAC Name: carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.CC(=O)CCC(=O)ON1C(=O)CCC1=O.CC(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)CCC(=O)Oc1c(F)c(F)cc(F)c1F.[CH3+]
• InChI: InChI=1S/C11H7F5O3.C11H8F4O3.C9H11NO8S.C9H11NO5.CH3/c1-4(17)2-3-5(18)19-11-9(15)7(13)6(12)8(14)10(11)16;1-5(16)2-3-8(17)18-11-9(14)6(12)4-7(13)10(11)15;1-5(11)2-3-8(13)18-10-7(12)4-6(9(10)14)19(15,16)17;1-6(11)2-5-9(14)15-10-7(12)3-4-8(10)13;/h2-3H2,1H3;4H,2-3H2,1H3;6H,2-4H2,1H3,(H,15,16,17);2-5H2,1H3;1H3/q;;;;+1/p-1
• InChIKey: MLGFCSAIGLLYPK-UHFFFAOYSA-M
• XLogP: 4.07
• TPSA: 305.44 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.81
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate?

The IUPAC name of carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate (CID 159599244) is carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate.

What is the SMILES notation for carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate?

The canonical SMILES for carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate is CC(=O)CCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.CC(=O)CCC(=O)ON1C(=O)CCC1=O.CC(=O)CCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.CC(=O)CCC(=O)Oc1c(F)c(F)cc(F)c1F.[CH3+].

What is the InChIKey of carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate?

The InChIKey is MLGFCSAIGLLYPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H7F5O3.C11H8F4O3.C9H11NO8S.C9H11NO5.CH3/c1-4(17)2-3-5(18)19-11-9(15)7(13)6(12)8(14)10(11)16;1-5(16)2-3-8(17)18-11-9(14)6(12)4-7(13)10(11)15;1-5(11)2-3-8(13)18-10-7(12)4-6(9(10)14)19(15,16)17;1-6(11)2-5-9(14)15-10-7(12)3-4-8(10)13;/h2-3H2,1H3;4H,2-3H2,1H3;6H,2-4H2,1H3,(H,15,16,17);2-5H2,1H3;1H3/q;;;;+1/p-1.

What are the key properties of carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate?

carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate has a molecular weight of 1066.81 g/mol, XLogP of 4.07, 17 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;2,5-dioxo-1-(4-oxopentanoyloxy)pyrrolidine-3-sulfonate;(2,5-dioxopyrrolidin-1-yl) 4-oxopentanoate;(2,3,4,5,6-pentafluorophenyl) 4-oxopentanoate;(2,3,5,6-tetrafluorophenyl) 4-oxopentanoate is sourced from PubChem (CID 159599244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).