1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate

C69H33F4I25O43S8-8 — CID 159712009

IUPAC1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate
SMILESO=C(CCC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)c(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1I.O=C(CS(=O)(=O)[O-])Oc1ccc(I)cc1I
InChIInChI=1S/C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S.2C8H5I3O5S.2C8H6I2O5S/c12-11(13,23(19,20)21)8(17)1-2-9(18)22-10-6(15)3-5(14)4-7(10)16;11-10(12,23(18,19)20)9(17)21-3-7(16)22-8-5(14)1-4(13)2-6(8)15;9-3-4(10)6(12)8(7(13)5(3)11)18-2(14)1-19(15,16)17;9-3-1-4(7(11)8(12)6(3)10)17-5(13)2-18(14,15)16;9-4-1-5(10)8(11)6(2-4)16-7(12)3-17(13,14)15;9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;9-5-1-6(10)3-7(2-5)15-8(11)4-16(12,13)14;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14/h3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16);2*1-2H,3H2,(H,13,14,15);2*1-3H,4H2,(H,12,13,14)/p-8
InChIKeyMYYORPLSKUHJBN-UHFFFAOYSA-F
MW5055.11 g/mol
LogP17.29
Rot. Bonds29

About 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate

1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate (PubChem CID 159712009) has the molecular formula C69H33F4I25O43S8-8 and a molecular weight of 5055.11 g/mol. Its IUPAC name is 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate
PubChem CID159712009
Molecular FormulaC69H33F4I25O43S8-8
Molecular Weight5055.11 g/mol
Exact Mass5053.43
IUPAC Name1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate
SMILESO=C(CCC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)c(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1I.O=C(CS(=O)(=O)[O-])Oc1ccc(I)cc1I
InChIInChI=1S/C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S.2C8H5I3O5S.2C8H6I2O5S/c12-11(13,23(19,20)21)8(17)1-2-9(18)22-10-6(15)3-5(14)4-7(10)16;11-10(12,23(18,19)20)9(17)21-3-7(16)22-8-5(14)1-4(13)2-6(8)15;9-3-4(10)6(12)8(7(13)5(3)11)18-2(14)1-19(15,16)17;9-3-1-4(7(11)8(12)6(3)10)17-5(13)2-18(14,15)16;9-4-1-5(10)8(11)6(2-4)16-7(12)3-17(13,14)15;9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;9-5-1-6(10)3-7(2-5)15-8(11)4-16(12,13)14;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14/h3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16);2*1-2H,3H2,(H,13,14,15);2*1-3H,4H2,(H,12,13,14)/p-8
InChIKeyMYYORPLSKUHJBN-UHFFFAOYSA-F
XLogP17.29
TPSA711.37 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds29
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005055.11
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate?
The IUPAC name of 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate (CID 159712009) is 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate is O=C(CCC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(COC(=O)C(F)(F)S(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1c(I)c(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1c(I)cc(I)cc1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)c(I)c(I)c1I.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1.O=C(CS(=O)(=O)[O-])Oc1cc(I)cc(I)c1I.O=C(CS(=O)(=O)[O-])Oc1ccc(I)cc1I.
What is the InChIKey of 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate?
The InChIKey is MYYORPLSKUHJBN-UHFFFAOYSA-F. The full InChI is InChI=1S/C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S.2C8H5I3O5S.2C8H6I2O5S/c12-11(13,23(19,20)21)8(17)1-2-9(18)22-10-6(15)3-5(14)4-7(10)16;11-10(12,23(18,19)20)9(17)21-3-7(16)22-8-5(14)1-4(13)2-6(8)15;9-3-4(10)6(12)8(7(13)5(3)11)18-2(14)1-19(15,16)17;9-3-1-4(7(11)8(12)6(3)10)17-5(13)2-18(14,15)16;9-4-1-5(10)8(11)6(2-4)16-7(12)3-17(13,14)15;9-4-1-5(10)8(6(11)2-4)16-7(12)3-17(13,14)15;9-5-1-6(10)3-7(2-5)15-8(11)4-16(12,13)14;9-5-1-2-7(6(10)3-5)15-8(11)4-16(12,13)14/h3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16);2*1-2H,3H2,(H,13,14,15);2*1-3H,4H2,(H,12,13,14)/p-8.
What are the key properties of 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate?
1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate has a molecular weight of 5055.11 g/mol, XLogP of 17.29, 29 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2,5-dioxo-5-(2,4,6-triiodophenoxy)pentane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-oxo-2-(2,4,6-triiodophenoxy)ethoxy]ethanesulfonate;2-(2,4-diiodophenoxy)-2-oxoethanesulfonate;2-(3,5-diiodophenoxy)-2-oxoethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,5-triiodophenoxy)ethanesulfonate;2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate is sourced from PubChem (CID 159712009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).