5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate

C156H82F12O46S — CID 157491063

About 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate (PubChem CID 157491063) has the molecular formula C156H82F12O46S and a molecular weight of 2952.37 g/mol. Its IUPAC name is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate.

Molecular Properties

• Compound Name: 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate
• PubChem CID: 157491063
• Molecular Formula: C156H82F12O46S
• Molecular Weight: 2952.37 g/mol
• Exact Mass: 2950.36
• IUPAC Name: 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate
• SMILES: CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.CC(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.O=C1OC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21.O=C1OC(=O)c2cc(Oc3ccc(Cc4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=COC(=O)c1cccc(S(=O)(=O)c2ccc3c(c2)C(=O)OC3=O)c1
• InChI: InChI=1S/C31H14F6O8.C31H20O8.C30H18O8.C29H16O8.C19H6F6O6.C16H8O8S/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)42-19-9-11-21-23(13-19)27(40)44-25(21)38)16-3-7-18(8-4-16)43-20-10-12-22-24(14-20)28(41)45-26(22)39;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;1-16(17-2-6-19(7-3-17)35-21-10-12-23-25(14-21)29(33)37-27(23)31)18-4-8-20(9-5-18)36-22-11-13-24-26(15-22)30(34)38-28(24)32;30-26-22-11-9-20(14-24(22)28(32)36-26)34-18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)35-21-10-12-23-25(15-21)29(33)37-27(23)31;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;17-8-23-14(18)9-2-1-3-10(6-9)25(21,22)11-4-5-12-13(7-11)16(20)24-15(12)19/h1-14H;3-16H,1-2H3;2-16H,1H3;1-12,14-15H,13H2;1-6H;1-8H
• InChIKey: BXHAAFALFSWVRO-UHFFFAOYSA-N
• XLogP: 29.91
• TPSA: 628.42 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 30
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2952.37
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate?

The IUPAC name of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate (CID 157491063) is 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate.

What is the SMILES notation for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate?

The canonical SMILES for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.CC(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.O=C1OC(=O)c2cc(Oc3ccc(C(c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)(C(F)(F)F)C(F)(F)F)cc3)ccc21.O=C1OC(=O)c2cc(Oc3ccc(Cc4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.O=COC(=O)c1cccc(S(=O)(=O)c2ccc3c(c2)C(=O)OC3=O)c1.

What is the InChIKey of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate?

The InChIKey is BXHAAFALFSWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F6O8.C31H20O8.C30H18O8.C29H16O8.C19H6F6O6.C16H8O8S/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)42-19-9-11-21-23(13-19)27(40)44-25(21)38)16-3-7-18(8-4-16)43-20-10-12-22-24(14-20)28(41)45-26(22)39;1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;1-16(17-2-6-19(7-3-17)35-21-10-12-23-25(14-21)29(33)37-27(23)31)18-4-8-20(9-5-18)36-22-11-13-24-26(15-22)30(34)38-28(24)32;30-26-22-11-9-20(14-24(22)28(32)36-26)34-18-5-1-16(2-6-18)13-17-3-7-19(8-4-17)35-21-10-12-23-25(15-21)29(33)37-27(23)31;20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;17-8-23-14(18)9-2-1-3-10(6-9)25(21,22)11-4-5-12-13(7-11)16(20)24-15(12)19/h1-14H;3-16H,1-2H3;2-16H,1H3;1-12,14-15H,13H2;1-6H;1-8H.

What are the key properties of 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate?

5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate has a molecular weight of 2952.37 g/mol, XLogP of 29.91, 30 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[4-[1-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]ethyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]methyl]phenoxy]-2-benzofuran-1,3-dione;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione;formyl 3-[(1,3-dioxo-2-benzofuran-5-yl)sulfonyl]benzoate is sourced from PubChem (CID 157491063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).