2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

C99H78F24I18O42S6-6 — CID 159728940

About 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 159728940) has the molecular formula C99H78F24I18O42S6-6 and a molecular weight of 4872.30 g/mol. Its IUPAC name is 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 159728940
• Molecular Formula: C99H78F24I18O42S6-6
• Molecular Weight: 4872.30 g/mol
• Exact Mass: 4870.47
• IUPAC Name: 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(C)(CS(=O)(=O)[O-])OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I.CC(C)(CS(=O)(=O)[O-])OC(=O)CCCCC(=O)Oc1c(I)cc(I)cc1I.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/2C18H15F6I3O7S.C18H9F6I3O7S.C16H19I3O7S.C15H11F6I3O7S.C14H15I3O7S/c19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)9-3-1-8(2-4-9)14(28)33-13-11(26)5-10(25)6-12(13)27;2*19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)10-4-2-1-3-9(10)14(28)33-13-11(26)5-8(25)6-12(13)27;1-16(2,9-27(22,23)24)26-14(21)6-4-3-5-13(20)25-15-11(18)7-10(17)8-12(15)19;16-14(17,18)13(15(19,20)21,6-32(27,28)29)31-11(26)3-1-2-10(25)30-12-8(23)4-7(22)5-9(12)24;1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17/h5-6,8-9H,1-4,7H2,(H,30,31,32);5-6,9-10H,1-4,7H2,(H,30,31,32);1-6H,7H2,(H,30,31,32);7-8H,3-6,9H2,1-2H3,(H,22,23,24);4-5H,1-3,6H2,(H,27,28,29);5-6H,3-4,7H2,1-2H3,(H,20,21,22)/p-6
• InChIKey: NAZJYTFGZWQWMF-UHFFFAOYSA-H
• XLogP: 27.03
• TPSA: 658.80 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 42
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4872.30
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (CID 159728940) is 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is CC(C)(CS(=O)(=O)[O-])OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I.CC(C)(CS(=O)(=O)[O-])OC(=O)CCCCC(=O)Oc1c(I)cc(I)cc1I.O=C(CCCC(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is NAZJYTFGZWQWMF-UHFFFAOYSA-H. The full InChI is InChI=1S/2C18H15F6I3O7S.C18H9F6I3O7S.C16H19I3O7S.C15H11F6I3O7S.C14H15I3O7S/c19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)9-3-1-8(2-4-9)14(28)33-13-11(26)5-10(25)6-12(13)27;2*19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)10-4-2-1-3-9(10)14(28)33-13-11(26)5-8(25)6-12(13)27;1-16(2,9-27(22,23)24)26-14(21)6-4-3-5-13(20)25-15-11(18)7-10(17)8-12(15)19;16-14(17,18)13(15(19,20)21,6-32(27,28)29)31-11(26)3-1-2-10(25)30-12-8(23)4-7(22)5-9(12)24;1-14(2,7-25(20,21)22)24-12(19)4-3-11(18)23-13-9(16)5-8(15)6-10(13)17/h5-6,8-9H,1-4,7H2,(H,30,31,32);5-6,9-10H,1-4,7H2,(H,30,31,32);1-6H,7H2,(H,30,31,32);7-8H,3-6,9H2,1-2H3,(H,22,23,24);4-5H,1-3,6H2,(H,27,28,29);5-6H,3-4,7H2,1-2H3,(H,20,21,22)/p-6.

What are the key properties of 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 4872.30 g/mol, XLogP of 27.03, 42 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;2-methyl-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(trifluoromethyl)-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159728940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).