2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate

C99H51F9I26O38S4-4 — CID 158706109

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate (PubChem CID 158706109) has the molecular formula C99H51F9I26O38S4-4 and a molecular weight of 5447.21 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate
• PubChem CID: 158706109
• Molecular Formula: C99H51F9I26O38S4-4
• Molecular Weight: 5447.21 g/mol
• Exact Mass: 5445.60
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate
• SMILES: CC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1ccc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C31H14F2I8O11S.C24H18F2I6O9S.C24H12F2I6O9S.C20H11F3I6O9S/c1-11(31(32,33)53(46,47)48)49-27(42)15-9-17(29(44)51-25-20(38)5-13(35)6-21(25)39)18(30(45)52-26-22(40)7-14(36)8-23(26)41)10-16(15)28(43)50-24-3-2-12(34)4-19(24)37;2*1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-19(16(30)36-13(20(21,22)23)6-39(33,34)35,17(31)37-14-9(26)2-7(24)3-10(14)27)18(32)38-15-11(28)4-8(25)5-12(15)29/h2-11H,1H3,(H,46,47,48);5-12H,2-4H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);2-5,13H,6H2,1H3,(H,33,34,35)/p-4
• InChIKey: IIDAZUAOQAVJOY-UHFFFAOYSA-J
• XLogP: 30.08
• TPSA: 570.70 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5447.21
LogP ≤ 5	30.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate (CID 158706109) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate is CC(C(=O)Oc1c(I)cc(I)cc1I)(C(=O)Oc1c(I)cc(I)cc1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CC(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1ccc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

The InChIKey is IIDAZUAOQAVJOY-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H14F2I8O11S.C24H18F2I6O9S.C24H12F2I6O9S.C20H11F3I6O9S/c1-11(31(32,33)53(46,47)48)49-27(42)15-9-17(29(44)51-25-20(38)5-13(35)6-21(25)39)18(30(45)52-26-22(40)7-14(36)8-23(26)41)10-16(15)28(43)50-24-3-2-12(34)4-19(24)37;2*1-9(24(25,26)42(36,37)38)39-21(33)10-2-11(22(34)40-19-15(29)5-13(27)6-16(19)30)4-12(3-10)23(35)41-20-17(31)7-14(28)8-18(20)32;1-19(16(30)36-13(20(21,22)23)6-39(33,34)35,17(31)37-14-9(26)2-7(24)3-10(14)27)18(32)38-15-11(28)4-8(25)5-12(15)29/h2-11H,1H3,(H,46,47,48);5-12H,2-4H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);2-5,13H,6H2,1H3,(H,33,34,35)/p-4.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate has a molecular weight of 5447.21 g/mol, XLogP of 30.08, 34 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;2-[2-(2,4-diiodophenoxy)carbonyl-4,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158706109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).