2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

C70H33F11I18O24S2-2 — CID 158291587

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (PubChem CID 158291587) has the molecular formula C70H33F11I18O24S2-2 and a molecular weight of 3815.39 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate
• PubChem CID: 158291587
• Molecular Formula: C70H33F11I18O24S2-2
• Molecular Weight: 3815.39 g/mol
• Exact Mass: 3814.34
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;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(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1.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.C24H11F3I6O9S.C15H12F5I3O4/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;25-24(26,27)18(8-43(37,38)39)42-21(34)9-1-12(40-22(35)14-3-10(28)5-16(30)19(14)32)7-13(2-9)41-23(36)15-4-11(29)6-17(31)20(15)33;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/h1-8,22H,9H2,(H,48,49,50);1-7,18H,8H2,(H,37,38,39);5-6,13H,2-4H2,1H3/p-2
• InChIKey: GLKPOHUNCWAMTA-UHFFFAOYSA-L
• XLogP: 23.37
• TPSA: 351.10 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3815.39
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate (CID 158291587) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate.

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

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;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(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1.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 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate?

The InChIKey is GLKPOHUNCWAMTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H12F3I9O11S.C24H11F3I6O9S.C15H12F5I3O4/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;25-24(26,27)18(8-43(37,38)39)42-21(34)9-1-12(40-22(35)14-3-10(28)5-16(30)19(14)32)7-13(2-9)41-23(36)15-4-11(29)6-17(31)20(15)33;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/h1-8,22H,9H2,(H,48,49,50);1-7,18H,8H2,(H,37,38,39);5-6,13H,2-4H2,1H3/p-2.

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

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate has a molecular weight of 3815.39 g/mol, XLogP of 23.37, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,5-triiodobenzoate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158291587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).