1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid

C101H85F19I18O52S10 — CID 158976777

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid (PubChem CID 158976777) has the molecular formula C101H85F19I18O52S10 and a molecular weight of 5096.64 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid
• PubChem CID: 158976777
• Molecular Formula: C101H85F19I18O52S10
• Molecular Weight: 5096.64 g/mol
• Exact Mass: 5094.37
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid
• SMILES: CC(OC(=O)/C=C/C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O.CC(OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O.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=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/C13H11F2I3O7S.C13H9F2I3O7S.C12H8F3I3O7S.C9H6F3I3O4S.3C9H8F3IO4S.3C9H9IO5S/c2*1-6(13(14,15)26(21,22)23)24-10(19)2-3-11(20)25-12-8(17)4-7(16)5-9(12)18;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/h4-6H,2-3H2,1H3,(H,21,22,23);2-6H,1H3,(H,21,22,23);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)/b;3-2+
• InChIKey: JOMKDCSAAMTOQA-QINRZZRDSA-N
• XLogP: 24.96
• TPSA: 817.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 47
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5096.64
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid (CID 158976777) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid is CC(OC(=O)/C=C/C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O.CC(OC(=O)CCC(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)O.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=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 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid?

The InChIKey is JOMKDCSAAMTOQA-QINRZZRDSA-N. The full InChI is InChI=1S/C13H11F2I3O7S.C13H9F2I3O7S.C12H8F3I3O7S.C9H6F3I3O4S.3C9H8F3IO4S.3C9H9IO5S/c2*1-6(13(14,15)26(21,22)23)24-10(19)2-3-11(20)25-12-8(17)4-7(16)5-9(12)18;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/h4-6H,2-3H2,1H3,(H,21,22,23);2-6H,1H3,(H,21,22,23);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)/b;3-2+;;;;;;;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid?

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid has a molecular weight of 5096.64 g/mol, XLogP of 24.96, 47 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonic acid;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonic acid;2-[(2-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(3-iodophenyl)methoxy]-2-oxoethanesulfonic acid;2-[(4-iodophenyl)methoxy]-2-oxoethanesulfonic acid;3,3,3-trifluoro-2-(2-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(3-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-(4-iodophenoxy)propane-1-sulfonic acid;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonic acid is sourced from PubChem (CID 158976777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).