2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

C72H48F12I12O40S6-4 — CID 158070182

About 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate

2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (PubChem CID 158070182) has the molecular formula C72H48F12I12O40S6-4 and a molecular weight of 3496.36 g/mol. Its IUPAC name is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 158070182
• Molecular Formula: C72H48F12I12O40S6-4
• Molecular Weight: 3496.36 g/mol
• Exact Mass: 3494.84
• IUPAC Name: 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C19H14F3I3O9S.C18H14F3I3O10S2.C18H12F3I3O10S.C17H12F3I3O11S2/c20-19(21,22)10(4-35(29,30)31)32-17(27)11-6-3-7-12(11)18(28)34-15(7)14(6)33-16(26)8-1-5(23)2-9(24)13(8)25;19-18(20,21)10(4-35(27,28)29)32-17(26)11-6-3-8-14(34-36(30,31)15(8)11)13(6)33-16(25)7-1-5(22)2-9(23)12(7)24;19-18(20,21)7(3-35(28,29)30)31-16(26)8-9-12-14(34-17(9)27)13(11(8)32-12)33-15(25)5-1-4(22)2-6(23)10(5)24;18-17(19,20)7(3-35(26,27)28)31-16(25)8-10-11(12-13(32-10)14(8)36(29,30)34-12)33-15(24)5-1-4(21)2-6(22)9(5)23/h1-2,6-7,10-12,14-15H,3-4H2,(H,29,30,31);1-2,6,8,10-11,13-15H,3-4H2,(H,27,28,29);1-2,7-9,11-14H,3H2,(H,28,29,30);1-2,7-8,10-14H,3H2,(H,26,27,28)/p-4
• InChIKey: FLSPLIXGNLKERS-UHFFFAOYSA-J
• XLogP: 8.78
• TPSA: 597.00 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3496.36
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate (CID 158070182) is 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is O=C(OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

The InChIKey is FLSPLIXGNLKERS-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H14F3I3O9S.C18H14F3I3O10S2.C18H12F3I3O10S.C17H12F3I3O11S2/c20-19(21,22)10(4-35(29,30)31)32-17(27)11-6-3-7-12(11)18(28)34-15(7)14(6)33-16(26)8-1-5(23)2-9(24)13(8)25;19-18(20,21)10(4-35(27,28)29)32-17(26)11-6-3-8-14(34-36(30,31)15(8)11)13(6)33-16(25)7-1-5(22)2-9(23)12(7)24;19-18(20,21)7(3-35(28,29)30)31-16(26)8-9-12-14(34-17(9)27)13(11(8)32-12)33-15(25)5-1-4(22)2-6(23)10(5)24;18-17(19,20)7(3-35(26,27)28)31-16(25)8-10-11(12-13(32-10)14(8)36(29,30)34-12)33-15(24)5-1-4(21)2-6(22)9(5)23/h1-2,6-7,10-12,14-15H,3-4H2,(H,29,30,31);1-2,6,8,10-11,13-15H,3-4H2,(H,27,28,29);1-2,7-9,11-14H,3H2,(H,28,29,30);1-2,7-8,10-14H,3H2,(H,26,27,28)/p-4.

What are the key properties of 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate?

2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate has a molecular weight of 3496.36 g/mol, XLogP of 8.78, 24 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-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-3,3,3-trifluoropropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158070182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).