2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate

C122H74F14I24O52S7-6 — CID 158215855

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 158215855) has the molecular formula C122H74F14I24O52S7-6 and a molecular weight of 5908.02 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 158215855
• Molecular Formula: C122H74F14I24O52S7-6
• Molecular Weight: 5908.02 g/mol
• Exact Mass: 5905.81
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CC(OC(=O)c2cc(I)cc(I)c2I)CC(OC(=O)c2cc(I)cc(I)c2I)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1)C(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cccc(OC(=O)c2cc(I)cc(I)c2I)c1.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C24H18F2I6O9S.C24H12F2I6O9S.C21H12F3I3O7S.C18H15F2I3O10S2.C18H13F2I3O10S.C17H10F3I3O7S/c2*1-9(24(25,26)42(36,37)38)39-21(33)10-2-13(40-22(34)15-4-11(27)6-17(29)19(15)31)8-14(3-10)41-23(35)16-5-12(28)7-18(30)20(16)32;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;1-5(18(19,20)35(28,29)30)31-17(25)11-7-4-9-14(33-34(26,27)15(9)11)13(7)32-16(24)8-2-6(21)3-10(22)12(8)23;1-4(18(19,20)34(27,28)29)30-16(25)8-9-12-14(33-17(9)26)13(11(8)31-12)32-15(24)6-2-5(21)3-7(22)10(6)23;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23/h4-7,9-10,13-14H,2-3,8H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);1-8,17H,9H2,(H,30,31,32);2-3,5,7,9,11,13-15H,4H2,1H3,(H,28,29,30);2-4,8-9,11-14H,1H3,(H,27,28,29);1-6,13H,7H2,(H,26,27,28)/p-6
• InChIKey: GCQBYHXEXZNNDL-UHFFFAOYSA-H
• XLogP: 28.72
• TPSA: 790.30 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 40
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5908.02
LogP ≤ 5	28.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 158215855) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate is CC(OC(=O)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)C1CC(OC(=O)c2cc(I)cc(I)c2I)CC(OC(=O)c2cc(I)cc(I)c2I)C1)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1)C(F)(F)S(=O)(=O)[O-].O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cccc(OC(=O)c2cc(I)cc(I)c2I)c1.O=C(Oc1cccc2c(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cccc12)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is GCQBYHXEXZNNDL-UHFFFAOYSA-H. The full InChI is InChI=1S/C24H18F2I6O9S.C24H12F2I6O9S.C21H12F3I3O7S.C18H15F2I3O10S2.C18H13F2I3O10S.C17H10F3I3O7S/c2*1-9(24(25,26)42(36,37)38)39-21(33)10-2-13(40-22(34)15-4-11(27)6-17(29)19(15)31)8-14(3-10)41-23(35)16-5-12(28)7-18(30)20(16)32;22-21(23,24)17(9-35(30,31)32)34-19(28)13-5-1-4-12-11(13)3-2-6-16(12)33-20(29)14-7-10(25)8-15(26)18(14)27;1-5(18(19,20)35(28,29)30)31-17(25)11-7-4-9-14(33-34(26,27)15(9)11)13(7)32-16(24)8-2-6(21)3-10(22)12(8)23;1-4(18(19,20)34(27,28)29)30-16(25)8-9-12-14(33-17(9)26)13(11(8)31-12)32-15(24)6-2-5(21)3-7(22)10(6)23;18-17(19,20)13(7-31(26,27)28)30-15(24)8-2-1-3-10(4-8)29-16(25)11-5-9(21)6-12(22)14(11)23/h4-7,9-10,13-14H,2-3,8H2,1H3,(H,36,37,38);2-9H,1H3,(H,36,37,38);1-8,17H,9H2,(H,30,31,32);2-3,5,7,9,11,13-15H,4H2,1H3,(H,28,29,30);2-4,8-9,11-14H,1H3,(H,27,28,29);1-6,13H,7H2,(H,26,27,28)/p-6.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 5908.02 g/mol, XLogP of 28.72, 40 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158215855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).