1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid

C104H87F11I18O41S6 — CID 158192307

About 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid

1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid (PubChem CID 158192307) has the molecular formula C104H87F11I18O41S6 and a molecular weight of 4678.45 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid
• PubChem CID: 158192307
• Molecular Formula: C104H87F11I18O41S6
• Molecular Weight: 4678.45 g/mol
• Exact Mass: 4676.57
• IUPAC Name: 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid
• SMILES: O=C(Cc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1)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(OC12CC3CC(C1)CC(OC(=O)C(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(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/2C19H17F2I3O7S.C19H18FI3O7S.C16H13F2I3O7S.C16H9F2I3O6S.C15H13F2I3O7S/c20-19(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;20-15(31(26,27)28)17(25)30-19-6-9-1-10(7-19)5-18(4-9,8-19)29-16(24)12-2-11(21)3-13(22)14(12)23;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;17-16(18,28(24,25)26)15(23)27-10-3-1-8(2-4-10)5-13(22)11-6-9(19)7-12(20)14(11)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/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);4-7,11-12H,1-3H2,(H,24,25,26);1-4,6-7H,5H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25)
• InChIKey: FZXHZRLYNJOLJV-UHFFFAOYSA-N
• XLogP: 25.88
• TPSA: 632.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4678.45
LogP ≤ 5	25.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

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

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid (CID 158192307) is 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid is O=C(Cc1ccc(OC(=O)C(F)(F)S(=O)(=O)O)cc1)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(OC12CC3CC(C1)CC(OC(=O)C(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(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 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid?

The InChIKey is FZXHZRLYNJOLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17F2I3O7S.C19H18FI3O7S.C16H13F2I3O7S.C16H9F2I3O6S.C15H13F2I3O7S/c20-19(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;20-15(31(26,27)28)17(25)30-19-6-9-1-10(7-19)5-18(4-9,8-19)29-16(24)12-2-11(21)3-13(22)14(12)23;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;17-16(18,28(24,25)26)15(23)27-10-3-1-8(2-4-10)5-13(22)11-6-9(19)7-12(20)14(11)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/h2-3,9-10H,1,4-8H2,(H,27,28,29);5-10,15-16H,1-4H2,(H,27,28,29);2-3,9-10,15H,1,4-8H2,(H,26,27,28);4-7,11-12H,1-3H2,(H,24,25,26);1-4,6-7H,5H2,(H,24,25,26);5-6,8-9H,1-4H2,(H,23,24,25).

What are the key properties of 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid?

1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid has a molecular weight of 4678.45 g/mol, XLogP of 25.88, 31 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[4-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]phenoxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[6-(2,3,5-triiodobenzoyl)oxy-2-adamantyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonic acid;1,1-difluoro-2-oxo-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]oxyethanesulfonic acid;1-fluoro-2-oxo-2-[[3-(2,3,5-triiodobenzoyl)oxy-1-adamantyl]oxy]ethanesulfonic acid is sourced from PubChem (CID 158192307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).