1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

C77H57F2I15O40S6-4 — CID 157301892

About 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (PubChem CID 157301892) has the molecular formula C77H57F2I15O40S6-4 and a molecular weight of 3756.22 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• PubChem CID: 157301892
• Molecular Formula: C77H57F2I15O40S6-4
• Molecular Weight: 3756.22 g/mol
• Exact Mass: 3754.64
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• SMILES: O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C27H20F2I6O9S.C17H15I3O10S2.C17H13I3O10S.C16H13I3O11S2/c28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35;18-6-3-8(12(20)10(19)4-6)16(21)29-13-7-5-9-14(13)30-32(26,27)15(9)11(7)17(22)28-1-2-31(23,24)25;18-5-3-6(10(20)7(19)4-5)15(21)29-13-11-8(16(22)27-1-2-31(24,25)26)9-12(28-11)14(13)30-17(9)23;17-5-3-6(9(19)7(18)4-5)15(20)29-11-10-8(16(21)27-1-2-31(22,23)24)14-13(28-10)12(11)30-32(14,25)26/h1-4,12H,5-11H2,(H,39,40,41);3-4,7,9,11,13-15H,1-2,5H2,(H,23,24,25);3-4,8-9,11-14H,1-2H2,(H,24,25,26);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4
• InChIKey: BBZPWKAMPAVPKR-UHFFFAOYSA-J
• XLogP: 10.61
• TPSA: 597.00 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3756.22
LogP ≤ 5	10.61
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 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (CID 157301892) is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2OC(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The InChIKey is BBZPWKAMPAVPKR-UHFFFAOYSA-J. The full InChI is InChI=1S/C27H20F2I6O9S.C17H15I3O10S2.C17H13I3O10S.C16H13I3O11S2/c28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35;18-6-3-8(12(20)10(19)4-6)16(21)29-13-7-5-9-14(13)30-32(26,27)15(9)11(7)17(22)28-1-2-31(23,24)25;18-5-3-6(10(20)7(19)4-5)15(21)29-13-11-8(16(22)27-1-2-31(24,25)26)9-12(28-11)14(13)30-17(9)23;17-5-3-6(9(19)7(18)4-5)15(20)29-11-10-8(16(21)27-1-2-31(22,23)24)14-13(28-10)12(11)30-32(14,25)26/h1-4,12H,5-11H2,(H,39,40,41);3-4,7,9,11,13-15H,1-2,5H2,(H,23,24,25);3-4,8-9,11-14H,1-2H2,(H,24,25,26);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4.

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate has a molecular weight of 3756.22 g/mol, XLogP of 10.61, 26 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate;2-[5-oxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 157301892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).