1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate

C94H76F6I21O51S9-9 — CID 157176276

About 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (PubChem CID 157176276) has the molecular formula C94H76F6I21O51S9-9 and a molecular weight of 5089.17 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
• PubChem CID: 157176276
• Molecular Formula: C94H76F6I21O51S9-9
• Molecular Weight: 5089.17 g/mol
• Exact Mass: 5087.07
• IUPAC Name: 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate
• SMILES: O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCCCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I
• InChI: InChI=1S/C14H13F2I3O7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c15-14(16,27(22,23)24)7-25-11(20)3-1-2-4-12(21)26-13-9(18)5-8(17)6-10(13)19;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h5-6H,1-4,7H2,(H,22,23,24);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-9/b;;;2-1+
• InChIKey: AOARCXQZNSEQFD-PQRLVQDGSA-E
• XLogP: 19.78
• TPSA: 814.72 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 52
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5089.17
LogP ≤ 5	19.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

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]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate (CID 157176276) is 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is O=C(/C=C/C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(CCCC(=O)Oc1c(I)cc(I)cc1I)OCCS(=O)(=O)[O-].O=C(CCCCC(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=S(=O)([O-])CCOc1c(I)cc(I)cc1I.O=S(=O)([O-])CCOc1ccc(I)cc1.O=S(=O)([O-])CCOc1cccc(I)c1.O=S(=O)([O-])CCOc1ccccc1I.

What is the InChIKey of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

The InChIKey is AOARCXQZNSEQFD-PQRLVQDGSA-E. The full InChI is InChI=1S/C14H13F2I3O7S.C13H13I3O7S.C12H9F2I3O7S.C12H7F2I3O7S.C11H9I3O7S.C8H7I3O4S.3C8H9IO4S/c15-14(16,27(22,23)24)7-25-11(20)3-1-2-4-12(21)26-13-9(18)5-8(17)6-10(13)19;14-8-6-9(15)13(10(16)7-8)23-12(18)3-1-2-11(17)22-4-5-24(19,20)21;2*13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17;12-6-3-7(13)11(8(14)4-6)21-10(16)5-9(15)20-1-2-22(17,18)19;9-5-3-6(10)8(7(11)4-5)15-1-2-16(12,13)14;9-7-1-3-8(4-2-7)13-5-6-14(10,11)12;9-7-2-1-3-8(6-7)13-4-5-14(10,11)12;9-7-3-1-2-4-8(7)13-5-6-14(10,11)12/h5-6H,1-4,7H2,(H,22,23,24);6-7H,1-5H2,(H,19,20,21);3-4H,1-2,5H2,(H,20,21,22);1-4H,5H2,(H,20,21,22);3-4H,1-2,5H2,(H,17,18,19);3-4H,1-2H2,(H,12,13,14);1-4H,5-6H2,(H,10,11,12);1-3,6H,4-5H2,(H,10,11,12);1-4H,5-6H2,(H,10,11,12)/p-9/b;;;2-1+;;;;;.

What are the key properties of 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate?

1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate has a molecular weight of 5089.17 g/mol, XLogP of 19.78, 52 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxyethanesulfonate;1,1-difluoro-2-[(E)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[6-oxo-6-(2,4,6-triiodophenoxy)hexanoyl]oxyethanesulfonate;2-(2-iodophenoxy)ethanesulfonate;2-(3-iodophenoxy)ethanesulfonate;2-(4-iodophenoxy)ethanesulfonate;2-[5-oxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethanesulfonate;2-[3-oxo-3-(2,4,6-triiodophenoxy)propanoyl]oxyethanesulfonate;2-(2,4,6-triiodophenoxy)ethanesulfonate is sourced from PubChem (CID 157176276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).