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

C93H52F15I21O34S4-4 — CID 157323748

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

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 157323748) has the molecular formula C93H52F15I21O34S4-4 and a molecular weight of 4791.63 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 157323748
• Molecular Formula: C93H52F15I21O34S4-4
• Molecular Weight: 4791.63 g/mol
• Exact Mass: 4790.09
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]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)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)F
• InChI: InChI=1S/C25H19F3I6O9S.C25H13F3I6O9S.C22H14F3I3O7S.C21H10F6I6O9S/c2*1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34;1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28;1-18(15(34)40-13-9(30)2-7(28)3-10(13)31,16(35)41-14-11(32)4-8(29)5-12(14)33)17(36)42-19(20(22,23)24,21(25,26)27)6-43(37,38)39/h5-8,10-12H,2-4,9H2,1H3,(H,38,39,40);2-8H,9H2,1H3,(H,38,39,40);2-9H,10H2,1H3,(H,31,32,33);2-5H,6H2,1H3,(H,37,38,39)/p-4
• InChIKey: BELXMDUZOOWXHS-UHFFFAOYSA-J
• XLogP: 27.72
• TPSA: 518.10 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4791.63
LogP ≤ 5	27.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

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-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 157323748) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

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

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]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)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1)C(F)(F)F.CC(CS(=O)(=O)[O-])(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)F.

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

The InChIKey is BELXMDUZOOWXHS-UHFFFAOYSA-J. The full InChI is InChI=1S/C25H19F3I6O9S.C25H13F3I6O9S.C22H14F3I3O7S.C21H10F6I6O9S/c2*1-24(25(26,27)28,9-44(38,39)40)43-23(37)12-3-10(21(35)41-19-15(31)5-13(29)6-16(19)32)2-11(4-12)22(36)42-20-17(33)7-14(30)8-18(20)34;1-21(22(23,24)25,10-36(31,32)33)35-20(30)15-7-3-4-12-13(15)5-2-6-14(12)19(29)34-18-16(27)8-11(26)9-17(18)28;1-18(15(34)40-13-9(30)2-7(28)3-10(13)31,16(35)41-14-11(32)4-8(29)5-12(14)33)17(36)42-19(20(22,23)24,21(25,26)27)6-43(37,38)39/h5-8,10-12H,2-4,9H2,1H3,(H,38,39,40);2-8H,9H2,1H3,(H,38,39,40);2-9H,10H2,1H3,(H,31,32,33);2-5H,6H2,1H3,(H,37,38,39)/p-4.

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

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 4791.63 g/mol, XLogP of 27.72, 30 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-3,3,3-trifluoro-2-methylpropane-1-sulfonate;3,3,3-trifluoro-2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-methyl-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157323748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).