[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

C80H49F16I18O29S3-3 — CID 157381080

About [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (PubChem CID 157381080) has the molecular formula C80H49F16I18O29S3-3 and a molecular weight of 4158.68 g/mol. Its IUPAC name is [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
• PubChem CID: 157381080
• Molecular Formula: C80H49F16I18O29S3-3
• Molecular Weight: 4158.68 g/mol
• Exact Mass: 4157.41
• IUPAC Name: [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
• SMILES: CC(F)(F)C(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)F.O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1cc(I)cc(I)c1I.O=C(Oc1cc(OC(=O)c2cc(I)cc(I)c2I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cc(I)cc(I)c2I)c1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C31H12F3I9O11S.C21H18F5I3O7S.C15H12F5I3O4.C13H10F3I3O7S/c32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;22-20(23,24)18(21(25,26)37(32,33)34)35-17(31)14-9-1-8-2-10(14)7-19(5-8,6-9)36-16(30)12-3-11(27)4-13(28)15(12)29;1-14(16,17)13(15(18,19)20)27-10(24)3-2-4-26-12(25)8-5-7(21)6-9(22)11(8)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h1-8,22H,9H2,(H,48,49,50);3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34);5-6,13H,2-4H2,1H3;3-4,9H,1-2,5H2,(H,22,23,24)/p-3
• InChIKey: BKWSPLCKFQYJMJ-UHFFFAOYSA-K
• XLogP: 24.52
• TPSA: 434.60 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4158.68
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

The IUPAC name of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (CID 157381080) is [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.

What is the SMILES notation for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

The canonical SMILES for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate is CC(F)(F)C(OC(=O)CCCOC(=O)c1cc(I)cc(I)c1I)C(F)(F)F.O=C(CCOC(=O)c1cc(I)cc(I)c1I)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC12CC3CC(C1)C(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C(C3)C2)c1cc(I)cc(I)c1I.O=C(Oc1cc(OC(=O)c2cc(I)cc(I)c2I)c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c(OC(=O)c2cc(I)cc(I)c2I)c1)c1cc(I)cc(I)c1I.

What is the InChIKey of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

The InChIKey is BKWSPLCKFQYJMJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H12F3I9O11S.C21H18F5I3O7S.C15H12F5I3O4.C13H10F3I3O7S/c32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;22-20(23,24)18(21(25,26)37(32,33)34)35-17(31)14-9-1-8-2-10(14)7-19(5-8,6-9)36-16(30)12-3-11(27)4-13(28)15(12)29;1-14(16,17)13(15(18,19)20)27-10(24)3-2-4-26-12(25)8-5-7(21)6-9(22)11(8)23;14-13(15,16)9(5-27(22,23)24)26-10(20)1-2-25-12(21)7-3-6(17)4-8(18)11(7)19/h1-8,22H,9H2,(H,48,49,50);3-4,8-10,14,18H,1-2,5-7H2,(H,32,33,34);5-6,13H,2-4H2,1H3;3-4,9H,1-2,5H2,(H,22,23,24)/p-3.

What are the key properties of [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate has a molecular weight of 4158.68 g/mol, XLogP of 24.52, 30 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;1,1,3,3,3-pentafluoro-2-[5-(2,3,5-triiodobenzoyl)oxyadamantane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157381080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).