2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

C107H69F4I27O42S5-4 — CID 158678948

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 158678948) has the molecular formula C107H69F4I27O42S5-4 and a molecular weight of 5689.42 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• PubChem CID: 158678948
• Molecular Formula: C107H69F4I27O42S5-4
• Molecular Weight: 5689.42 g/mol
• Exact Mass: 5687.60
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• SMILES: O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.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(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C34H21F2I9O11S.C30H19I9O11S.C27H20F2I6O9S.C16H13I3O11S2/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;28-27(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;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/h1-6H,7-13H2,(H,50,51,52);3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);1-4,12H,5-11H2,(H,39,40,41);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4
• InChIKey: IEWJMNMDUVZBGT-UHFFFAOYSA-J
• XLogP: 26.95
• TPSA: 623.30 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5689.42
LogP ≤ 5	26.95
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': '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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 158678948) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)c1cc(I)cc(I)c1I.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(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The InChIKey is IEWJMNMDUVZBGT-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H21F2I9O11S.C30H19I9O11S.C27H20F2I6O9S.C16H13I3O11S2/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;28-27(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;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/h1-6H,7-13H2,(H,50,51,52);3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);1-4,12H,5-11H2,(H,39,40,41);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 5689.42 g/mol, XLogP of 26.95, 34 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;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-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 158678948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).