2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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

C94H65F4I21O41S6-4 — CID 164952515

IUPAC2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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
SMILESO=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(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)c4cc(I)cc(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(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C34H21F2I9O11S.C27H20F2I6O9S.C17H15I3O10S2.C16H13I3O11S2/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)17-1-14(37)4-20(40)23(17)43)10-32(8-30,55-27(47)18-2-15(38)5-21(41)24(18)44)12-33(9-30,11-31)56-28(48)19-3-16(39)6-22(42)25(19)45;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)15-1-13(30)3-17(32)19(15)34)10-26(7-12,9-24)44-22(37)16-2-14(31)4-18(33)20(16)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;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);1-4,12H,5-11H2,(H,39,40,41);3-4,7,9,11,13-15H,1-2,5H2,(H,23,24,25);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4
InChIKeyASRQEWQJPBGOCT-UHFFFAOYSA-J
MW4783.89 g/mol
LogP19.82
Rot. Bonds30

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 (PubChem CID 164952515) has the molecular formula C94H65F4I21O41S6-4 and a molecular weight of 4783.89 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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.

Molecular Properties

Compound Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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
PubChem CID164952515
Molecular FormulaC94H65F4I21O41S6-4
Molecular Weight4783.89 g/mol
Exact Mass4782.12
IUPAC Name2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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
SMILESO=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(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)c4cc(I)cc(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(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I
InChIInChI=1S/C34H21F2I9O11S.C27H20F2I6O9S.C17H15I3O10S2.C16H13I3O11S2/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)17-1-14(37)4-20(40)23(17)43)10-32(8-30,55-27(47)18-2-15(38)5-21(41)24(18)44)12-33(9-30,11-31)56-28(48)19-3-16(39)6-22(42)25(19)45;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)15-1-13(30)3-17(32)19(15)34)10-26(7-12,9-24)44-22(37)16-2-14(31)4-18(33)20(16)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;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);1-4,12H,5-11H2,(H,39,40,41);3-4,7,9,11,13-15H,1-2,5H2,(H,23,24,25);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4
InChIKeyASRQEWQJPBGOCT-UHFFFAOYSA-J
XLogP19.82
TPSA614.07 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004783.89
LogP ≤ 519.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

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'}

Analyze 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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?
The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 (CID 164952515) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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.
What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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?
The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 is O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(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)c4cc(I)cc(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(OC1C2OS(=O)(=O)C3C2OC1C3C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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?
The InChIKey is ASRQEWQJPBGOCT-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H21F2I9O11S.C27H20F2I6O9S.C17H15I3O10S2.C16H13I3O11S2/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)17-1-14(37)4-20(40)23(17)43)10-32(8-30,55-27(47)18-2-15(38)5-21(41)24(18)44)12-33(9-30,11-31)56-28(48)19-3-16(39)6-22(42)25(19)45;28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)15-1-13(30)3-17(32)19(15)34)10-26(7-12,9-24)44-22(37)16-2-14(31)4-18(33)20(16)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;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);1-4,12H,5-11H2,(H,39,40,41);3-4,7,9,11,13-15H,1-2,5H2,(H,23,24,25);3-4,8,10-14H,1-2H2,(H,22,23,24)/p-4.
What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 has a molecular weight of 4783.89 g/mol, XLogP of 19.82, 30 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[3,5,7-tris[(2,3,5-triiodobenzoyl)oxy]adamantane-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 is sourced from PubChem (CID 164952515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).