2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate

C97H69ClF13I22O42S7-7 — CID 162181773

About 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate

2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 162181773) has the molecular formula C97H69ClF13I22O42S7-7 and a molecular weight of 5205.36 g/mol. Its IUPAC name is 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 162181773
• Molecular Formula: C97H69ClF13I22O42S7-7
• Molecular Weight: 5205.36 g/mol
• Exact Mass: 5202.98
• IUPAC Name: 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(CS(=O)(=O)[O-])Oc1cccc(O)c1I.O=C(Oc1c(I)cc(I)cc1I)C1C2C=CC(CC2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(CC2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccc(Cl)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=S(=O)([O-])CCOc1c(I)c(I)c(F)c(I)c1I.O=S(=O)([O-])CCOc1c(I)c(I)c(I)c(I)c1I
• InChI: InChI=1S/C19H18F3I3O7S.C19H16F3I3O7S.C18H16F3I3O7S.C17H9ClF3I3O7S.C8H5FI4O4S.C8H5I5O4S.C8H7IO6S/c2*20-19(21,22)13(7-33(28,29)30)31-17(26)14-8-1-3-9(4-2-8)15(14)18(27)32-16-11(24)5-10(23)6-12(16)25;19-18(20,21)12(6-32(27,28)29)30-16(25)13-7-1-2-8(3-7)14(13)17(26)31-15-10(23)4-9(22)5-11(15)24;18-7-1-2-9(15(25)31-14-11(23)4-8(22)5-12(14)24)10(3-7)16(26)30-13(17(19,20)21)6-32(27,28)29;2*9-3-4(10)6(12)8(7(13)5(3)11)17-1-2-18(14,15)16;9-8-5(10)2-1-3-6(8)15-7(11)4-16(12,13)14/h5-6,8-9,13-15H,1-4,7H2,(H,28,29,30);1,3,5-6,8-9,13-15H,2,4,7H2,(H,28,29,30);4-5,7-8,12-14H,1-3,6H2,(H,27,28,29);1-5,13H,6H2,(H,27,28,29);2*1-2H2,(H,14,15,16);1-3,10H,4H2,(H,12,13,14)/p-7
• InChIKey: ZPCVUHVIWSSPQX-UHFFFAOYSA-G
• XLogP: 25.07
• TPSA: 675.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5205.36
LogP ≤ 5	25.07
H-Bond Donors ≤ 5	1
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate (CID 162181773) is 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate is O=C(CS(=O)(=O)[O-])Oc1cccc(O)c1I.O=C(Oc1c(I)cc(I)cc1I)C1C2C=CC(CC2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(C2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(CC2)C1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccc(Cl)cc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=S(=O)([O-])CCOc1c(I)c(I)c(F)c(I)c1I.O=S(=O)([O-])CCOc1c(I)c(I)c(I)c(I)c1I.

What is the InChIKey of 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate?

The InChIKey is ZPCVUHVIWSSPQX-UHFFFAOYSA-G. The full InChI is InChI=1S/C19H18F3I3O7S.C19H16F3I3O7S.C18H16F3I3O7S.C17H9ClF3I3O7S.C8H5FI4O4S.C8H5I5O4S.C8H7IO6S/c2*20-19(21,22)13(7-33(28,29)30)31-17(26)14-8-1-3-9(4-2-8)15(14)18(27)32-16-11(24)5-10(23)6-12(16)25;19-18(20,21)12(6-32(27,28)29)30-16(25)13-7-1-2-8(3-7)14(13)17(26)31-15-10(23)4-9(22)5-11(15)24;18-7-1-2-9(15(25)31-14-11(23)4-8(22)5-12(14)24)10(3-7)16(26)30-13(17(19,20)21)6-32(27,28)29;2*9-3-4(10)6(12)8(7(13)5(3)11)17-1-2-18(14,15)16;9-8-5(10)2-1-3-6(8)15-7(11)4-16(12,13)14/h5-6,8-9,13-15H,1-4,7H2,(H,28,29,30);1,3,5-6,8-9,13-15H,2,4,7H2,(H,28,29,30);4-5,7-8,12-14H,1-3,6H2,(H,27,28,29);1-5,13H,6H2,(H,27,28,29);2*1-2H2,(H,14,15,16);1-3,10H,4H2,(H,12,13,14)/p-7.

What are the key properties of 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate?

2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 5205.36 g/mol, XLogP of 25.07, 35 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(4-fluoro-2,3,5,6-tetraiodophenoxy)ethanesulfonate;2-(3-hydroxy-2-iodophenoxy)-2-oxoethanesulfonate;2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]octane-2-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 162181773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).