2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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

C58H35F8I15O27S4-4 — CID 157471357

About 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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 (PubChem CID 157471357) has the molecular formula C58H35F8I15O27S4-4 and a molecular weight of 3347.70 g/mol. Its IUPAC name is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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.

Molecular Properties

• Compound Name: 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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
• PubChem CID: 157471357
• Molecular Formula: C58H35F8I15O27S4-4
• Molecular Weight: 3347.70 g/mol
• Exact Mass: 3346.58
• IUPAC Name: 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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
• SMILES: 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(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1
• InChI: InChI=1S/C22H14F2I6O8S.C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S/c23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30;16-15(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/h4-8,11-12H,1-3H2,(H,34,35,36);5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20)/p-4
• InChIKey: BVBQHXINNRCTHA-UHFFFAOYSA-J
• XLogP: 15.46
• TPSA: 437.81 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3347.70
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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?

The IUPAC name of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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 (CID 157471357) is 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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.

What is the SMILES notation for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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?

The canonical SMILES for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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 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(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])C(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(Oc1c(I)cc(I)cc1I)C1CCC(C(=O)C(F)(F)S(=O)(=O)[O-])CC1.

What is the InChIKey of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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?

The InChIKey is BVBQHXINNRCTHA-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H14F2I6O8S.C15H13F2I3O6S.C11H7F2I3O6S.C10H5F2I3O7S/c23-22(24,39(34,35)36)19(31)11-2-1-8(20(32)37-17-13(27)4-9(25)5-14(17)28)3-12(11)21(33)38-18-15(29)6-10(26)7-16(18)30;16-15(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/h4-8,11-12H,1-3H2,(H,34,35,36);5-8H,1-4H2,(H,23,24,25);3-4H,1-2H2,(H,19,20,21);1-2H,3H2,(H,18,19,20)/p-4.

What are the key properties of 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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 has a molecular weight of 3347.70 g/mol, XLogP of 15.46, 23 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexyl]-1,1-difluoro-2-oxoethanesulfonate;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 is sourced from PubChem (CID 157471357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).