2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate

C111H89F10I21O44S6-6 — CID 158048136

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate (PubChem CID 158048136) has the molecular formula C111H89F10I21O44S6-6 and a molecular weight of 5174.26 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate
• PubChem CID: 158048136
• Molecular Formula: C111H89F10I21O44S6-6
• Molecular Weight: 5174.26 g/mol
• Exact Mass: 5172.29
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate
• SMILES: O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C23H18I6O9S.3C19H17F2I3O7S.C16H13F2I3O7S.C15H13F2I3O7S/c24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29;2*20-19(21,32(27,28)29)16(26)31-18-6-9-1-10(7-18)5-17(4-9,8-18)30-15(25)12-2-11(22)3-13(23)14(12)24;20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24;17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21;16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20/h5-8,10,13-14H,1-4,9H2,(H,33,34,35);2*2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);4-7,11-12H,1-3H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25)/p-6
• InChIKey: FJDUJJKFGQQNDO-UHFFFAOYSA-H
• XLogP: 26.11
• TPSA: 685.10 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 33
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5174.26
LogP ≤ 5	26.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate (CID 158048136) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate is O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC12CC3CC(C1)CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C2CC3CC1CC(C2)C3OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(OC(=O)C(F)(F)S(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate?

The InChIKey is FJDUJJKFGQQNDO-UHFFFAOYSA-H. The full InChI is InChI=1S/C23H18I6O9S.3C19H17F2I3O7S.C16H13F2I3O7S.C15H13F2I3O7S/c24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29;2*20-19(21,32(27,28)29)16(26)31-18-6-9-1-10(7-18)5-17(4-9,8-18)30-15(25)12-2-11(22)3-13(23)14(12)24;20-19(21,32(27,28)29)18(26)31-16-9-1-7-2-10(16)4-8(3-9)15(7)30-17(25)12-5-11(22)6-13(23)14(12)24;17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21;16-15(17,28(23,24)25)14(22)27-9-3-1-8(2-4-9)26-13(21)10-5-7(18)6-11(19)12(10)20/h5-8,10,13-14H,1-4,9H2,(H,33,34,35);2*2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);4-7,11-12H,1-3H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25)/p-6.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate has a molecular weight of 5174.26 g/mol, XLogP of 26.11, 33 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;bis(1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonate);1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonate is sourced from PubChem (CID 158048136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).