2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate

C97H70F17I18O46S9-9 — CID 159048379

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate (PubChem CID 159048379) has the molecular formula C97H70F17I18O46S9-9 and a molecular weight of 4867.42 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
• PubChem CID: 159048379
• Molecular Formula: C97H70F17I18O46S9-9
• Molecular Weight: 4867.42 g/mol
• Exact Mass: 4865.32
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
• SMILES: O=C(CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])OCc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(I)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1I.O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=S(=O)([O-])CC(Oc1c(I)cc(I)cc1I)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(I)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(I)c1)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccccc1I)C(F)(F)F
• InChI: InChI=1S/C22H14F2I6O8S.C12H8F3I3O7S.C9H6F3I3O4S.3C9H8F3IO4S.3C9H9IO5S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30;13-12(14,15)8(4-26(21,22)23)24-9(19)3-10(20)25-11-6(17)1-5(16)2-7(11)18;10-9(11,12)7(3-20(16,17)18)19-8-5(14)1-4(13)2-6(8)15;10-9(11,12)8(5-18(14,15)16)17-7-3-1-6(13)2-4-7;10-9(11,12)8(5-18(14,15)16)17-7-3-1-2-6(13)4-7;10-9(11,12)8(5-18(14,15)16)17-7-4-2-1-3-6(7)13;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);1-2,8H,3-4H2,(H,21,22,23);1-2,7H,3H2,(H,16,17,18);3*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-9
• InChIKey: JWYFFZZDBYTBPH-UHFFFAOYSA-E
• XLogP: 21.81
• TPSA: 752.89 Ų
• H-Bond Acceptors: 46
• Rotatable Bonds: 41
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4867.42
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate (CID 159048379) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate is O=C(CC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])OCc1ccc(I)cc1.O=C(CS(=O)(=O)[O-])OCc1cccc(I)c1.O=C(CS(=O)(=O)[O-])OCc1ccccc1I.O=C(Oc1c(I)cc(I)cc1I)C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)C(F)(F)S(=O)(=O)[O-])C1.O=S(=O)([O-])CC(Oc1c(I)cc(I)cc1I)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccc(I)cc1)C(F)(F)F.O=S(=O)([O-])CC(Oc1cccc(I)c1)C(F)(F)F.O=S(=O)([O-])CC(Oc1ccccc1I)C(F)(F)F.

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The InChIKey is JWYFFZZDBYTBPH-UHFFFAOYSA-E. The full InChI is InChI=1S/C22H14F2I6O8S.C12H8F3I3O7S.C9H6F3I3O4S.3C9H8F3IO4S.3C9H9IO5S/c23-22(24,39(34,35)36)19(31)8-1-9(20(32)37-17-13(27)4-11(25)5-14(17)28)3-10(2-8)21(33)38-18-15(29)6-12(26)7-16(18)30;13-12(14,15)8(4-26(21,22)23)24-9(19)3-10(20)25-11-6(17)1-5(16)2-7(11)18;10-9(11,12)7(3-20(16,17)18)19-8-5(14)1-4(13)2-6(8)15;10-9(11,12)8(5-18(14,15)16)17-7-3-1-6(13)2-4-7;10-9(11,12)8(5-18(14,15)16)17-7-3-1-2-6(13)4-7;10-9(11,12)8(5-18(14,15)16)17-7-4-2-1-3-6(7)13;10-8-3-1-7(2-4-8)5-15-9(11)6-16(12,13)14;10-8-3-1-2-7(4-8)5-15-9(11)6-16(12,13)14;10-8-4-2-1-3-7(8)5-15-9(11)6-16(12,13)14/h4-10H,1-3H2,(H,34,35,36);1-2,8H,3-4H2,(H,21,22,23);1-2,7H,3H2,(H,16,17,18);3*1-4,8H,5H2,(H,14,15,16);3*1-4H,5-6H2,(H,12,13,14)/p-9.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate has a molecular weight of 4867.42 g/mol, XLogP of 21.81, 41 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonate;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonate;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 159048379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).