1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate

C110H85F21I24O53S8-8 — CID 159443792

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate (PubChem CID 159443792) has the molecular formula C110H85F21I24O53S8-8 and a molecular weight of 5956.03 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
• PubChem CID: 159443792
• Molecular Formula: C110H85F21I24O53S8-8
• Molecular Weight: 5956.03 g/mol
• Exact Mass: 5953.85
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate
• 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-].CC(OC(=O)CCCCC(=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(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=S(=O)([O-])CC(Oc1c(I)cc(I)cc1I)C(F)(F)F
• InChI: InChI=1S/2C17H16F3I3O7S.C15H15F2I3O7S.C14H12F3I3O7S.C13H11F2I3O7S.C13H9F2I3O7S.C12H8F3I3O7S.C9H6F3I3O4S/c18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;1-8(15(16,17)28(23,24)25)26-12(21)4-2-3-5-13(22)27-14-10(19)6-9(18)7-11(14)20;15-14(16,17)10(6-28(23,24)25)26-11(21)2-1-3-12(22)27-13-8(19)4-7(18)5-9(13)20;2*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/h5-6,8-9,13H,1-4,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);6-8H,2-5H2,1H3,(H,23,24,25);4-5,10H,1-3,6H2,(H,23,24,25);4-6H,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)/p-8/b;;;;;3-2+
• InChIKey: LSMSAZGBGBEBMM-UDHAKSFMSA-F
• XLogP: 28.55
• TPSA: 835.03 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 52
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5956.03
LogP ≤ 5	28.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate (CID 159443792) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate 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-].CC(OC(=O)CCCCC(=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(CCCC(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=S(=O)([O-])CC(Oc1c(I)cc(I)cc1I)C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

The InChIKey is LSMSAZGBGBEBMM-UDHAKSFMSA-F. The full InChI is InChI=1S/2C17H16F3I3O7S.C15H15F2I3O7S.C14H12F3I3O7S.C13H11F2I3O7S.C13H9F2I3O7S.C12H8F3I3O7S.C9H6F3I3O4S/c18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;1-8(15(16,17)28(23,24)25)26-12(21)4-2-3-5-13(22)27-14-10(19)6-9(18)7-11(14)20;15-14(16,17)10(6-28(23,24)25)26-11(21)2-1-3-12(22)27-13-8(19)4-7(18)5-9(13)20;2*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/h5-6,8-9,13H,1-4,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);6-8H,2-5H2,1H3,(H,23,24,25);4-5,10H,1-3,6H2,(H,23,24,25);4-6H,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)/p-8/b;;;;;3-2+;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate?

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate has a molecular weight of 5956.03 g/mol, XLogP of 28.55, 52 rotatable bonds, 0 hydrogen bond donors, and 53 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-sulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,4,6-triiodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 159443792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).