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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate

C52H27F6I18O29S5-5 — CID 157205510

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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-])Oc1cc(I)c(I)c(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;12-11(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/h5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16)/p-5
InChIKeyARHQFCMQKUTDJQ-UHFFFAOYSA-I
MW3674.35 g/mol
LogP14.62
Rot. Bonds22

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate (PubChem CID 157205510) has the molecular formula C52H27F6I18O29S5-5 and a molecular weight of 3674.35 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate
PubChem CID157205510
Molecular FormulaC52H27F6I18O29S5-5
Molecular Weight3674.35 g/mol
Exact Mass3673.20
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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-])Oc1cc(I)c(I)c(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
InChIInChI=1S/C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;12-11(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/h5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16)/p-5
InChIKeyARHQFCMQKUTDJQ-UHFFFAOYSA-I
XLogP14.62
TPSA477.94 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms110
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003674.35
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate with MolForge

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Related Compounds

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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate (CID 157205510) 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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-])Oc1cc(I)c(I)c(I)c1I.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate?
The InChIKey is ARHQFCMQKUTDJQ-UHFFFAOYSA-I. The full InChI is InChI=1S/C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S.C8H3I5O5S.C8H4I4O5S/c16-15(17,27(23,24)25)13(21)7-1-3-8(4-2-7)14(22)26-12-10(19)5-9(18)6-11(12)20;12-11(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/h5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20);1H2,(H,15,16,17);1H,2H2,(H,14,15,16)/p-5.
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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate has a molecular weight of 3674.35 g/mol, XLogP of 14.62, 22 rotatable bonds, 0 hydrogen bond donors, and 29 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;1,1-difluoro-2-oxo-2-[4-(2,4,6-triiodophenoxy)carbonylcyclohexyl]ethanesulfonate;2-oxo-2-(2,3,4,5,6-pentaiodophenoxy)ethanesulfonate;2-oxo-2-(2,3,4,5-tetraiodophenoxy)ethanesulfonate is sourced from PubChem (CID 157205510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).