4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate

C108H83F24I23O46S6-2 — CID 159124509

About 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate

4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate (PubChem CID 159124509) has the molecular formula C108H83F24I23O46S6-2 and a molecular weight of 5683.95 g/mol. Its IUPAC name is 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate.

Molecular Properties

• Compound Name: 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate
• PubChem CID: 159124509
• Molecular Formula: C108H83F24I23O46S6-2
• Molecular Weight: 5683.95 g/mol
• Exact Mass: 5682.01
• IUPAC Name: 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate
• SMILES: CC(=O)c1cc(I)cc(I)c1O.CC1(OC(=O)COc2c(I)cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc2I)CCCC1.O=C(O)c1cc(I)c([O-])c(I)c1.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1c(I)c(I)c(I)c(I)c1C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1c(I)cc(I)c(O)c1I.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)c(O)c(I)c1.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1O.O=C([O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C23H22F4I4O8S.C19H20F4I2O8S.C11H7F4I3O6S.C11H7F4I3O5S.2C11H8F4I2O6S.C8H6I2O2.C7H3I3O2.C7H4I2O3/c24-22(25,23(26,27)40(35,36)37)1-2-38-18(32)12-13(15(29)17(31)16(30)14(12)28)19(33)39-9-20-4-10-3-11(5-20)7-21(34,6-10)8-20;1-17(4-2-3-5-17)33-14(26)10-32-15-12(24)8-11(9-13(15)25)16(27)31-7-6-18(20,21)19(22,23)34(28,29)30;12-10(13,11(14,15)25(21,22)23)1-2-24-9(20)6-4(16)3-5(17)8(19)7(6)18;2*12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)6-3-5(16)4-7(17)8(6)18;12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)5-3-6(16)8(18)7(17)4-5;1-4(11)6-2-5(9)3-7(10)8(6)12;8-3-1-4(7(11)12)6(10)5(9)2-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h10-11,34H,1-9H2,(H,35,36,37);8-9H,2-7,10H2,1H3,(H,28,29,30);3,19H,1-2H2,(H,21,22,23);3-4H,1-2H2,(H,20,21,22);2*3-4,18H,1-2H2,(H,20,21,22);2-3,12H,1H3;1-2H,(H,11,12);1-2,10H,(H,11,12)/p-2
• InChIKey: KGCPYWHJSMDJDR-UHFFFAOYSA-L
• XLogP: 31.97
• TPSA: 764.56 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 46
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5683.95
LogP ≤ 5	31.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate?

The IUPAC name of 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate (CID 159124509) is 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate.

What is the SMILES notation for 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate?

The canonical SMILES for 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate is CC(=O)c1cc(I)cc(I)c1O.CC1(OC(=O)COc2c(I)cc(C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)cc2I)CCCC1.O=C(O)c1cc(I)c([O-])c(I)c1.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1c(I)c(I)c(I)c(I)c1C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1c(I)cc(I)c(O)c1I.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)c(O)c(I)c1.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I.O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1O.O=C([O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate?

The InChIKey is KGCPYWHJSMDJDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H22F4I4O8S.C19H20F4I2O8S.C11H7F4I3O6S.C11H7F4I3O5S.2C11H8F4I2O6S.C8H6I2O2.C7H3I3O2.C7H4I2O3/c24-22(25,23(26,27)40(35,36)37)1-2-38-18(32)12-13(15(29)17(31)16(30)14(12)28)19(33)39-9-20-4-10-3-11(5-20)7-21(34,6-10)8-20;1-17(4-2-3-5-17)33-14(26)10-32-15-12(24)8-11(9-13(15)25)16(27)31-7-6-18(20,21)19(22,23)34(28,29)30;12-10(13,11(14,15)25(21,22)23)1-2-24-9(20)6-4(16)3-5(17)8(19)7(6)18;2*12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)6-3-5(16)4-7(17)8(6)18;12-10(13,11(14,15)24(20,21)22)1-2-23-9(19)5-3-6(16)8(18)7(17)4-5;1-4(11)6-2-5(9)3-7(10)8(6)12;8-3-1-4(7(11)12)6(10)5(9)2-3;8-4-1-3(7(11)12)2-5(9)6(4)10/h10-11,34H,1-9H2,(H,35,36,37);8-9H,2-7,10H2,1H3,(H,28,29,30);3,19H,1-2H2,(H,21,22,23);3-4H,1-2H2,(H,20,21,22);2*3-4,18H,1-2H2,(H,20,21,22);2-3,12H,1H3;1-2H,(H,11,12);1-2,10H,(H,11,12)/p-2.

What are the key properties of 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate?

4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate has a molecular weight of 5683.95 g/mol, XLogP of 31.97, 46 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate is sourced from PubChem (CID 159124509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).