2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate

C95H45F6I27O38S4-4 — CID 160973805

About 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate (PubChem CID 160973805) has the molecular formula C95H45F6I27O38S4-4 and a molecular weight of 5463.03 g/mol. Its IUPAC name is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate
• PubChem CID: 160973805
• Molecular Formula: C95H45F6I27O38S4-4
• Molecular Weight: 5463.03 g/mol
• Exact Mass: 5461.46
• IUPAC Name: 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate
• SMILES: CC(C(=O)OCCS(=O)(=O)[O-])(C(=O)Oc1c(I)cc(I)cc1I)C(=O)Oc1c(I)cc(I)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1
• InChI: InChI=1S/C30H11F2I9O11S.C23H16F2I6O9S.C23H10F2I6O9S.C19H12I6O9S/c31-30(32,53(46,47)48)9-49-26(42)13-7-15(28(44)51-24-19(38)3-11(34)4-20(24)39)16(29(45)52-25-21(40)5-12(35)6-22(25)41)8-14(13)27(43)50-23-17(36)1-10(33)2-18(23)37;2*24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31;1-19(16(26)32-2-3-35(29,30)31,17(27)33-14-10(22)4-8(20)5-11(14)23)18(28)34-15-12(24)6-9(21)7-13(15)25/h1-8H,9H2,(H,46,47,48);4-7,9-11H,1-3,8H2,(H,35,36,37);1-7H,8H2,(H,35,36,37);4-7H,2-3H2,1H3,(H,29,30,31)/p-4
• InChIKey: SYPFSPBIFUCUAU-UHFFFAOYSA-J
• XLogP: 28.59
• TPSA: 570.70 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5463.03
LogP ≤ 5	28.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate (CID 160973805) is 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate is CC(C(=O)OCCS(=O)(=O)[O-])(C(=O)Oc1c(I)cc(I)cc1I)C(=O)Oc1c(I)cc(I)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])C1CC(C(=O)Oc2c(I)cc(I)cc2I)CC(C(=O)Oc2c(I)cc(I)cc2I)C1.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(C(=O)Oc2c(I)cc(I)cc2I)cc(C(=O)Oc2c(I)cc(I)cc2I)c1.

What is the InChIKey of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate?

The InChIKey is SYPFSPBIFUCUAU-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H11F2I9O11S.C23H16F2I6O9S.C23H10F2I6O9S.C19H12I6O9S/c31-30(32,53(46,47)48)9-49-26(42)13-7-15(28(44)51-24-19(38)3-11(34)4-20(24)39)16(29(45)52-25-21(40)5-12(35)6-22(25)41)8-14(13)27(43)50-23-17(36)1-10(33)2-18(23)37;2*24-23(25,41(35,36)37)8-38-20(32)9-1-10(21(33)39-18-14(28)4-12(26)5-15(18)29)3-11(2-9)22(34)40-19-16(30)6-13(27)7-17(19)31;1-19(16(26)32-2-3-35(29,30)31,17(27)33-14-10(22)4-8(20)5-11(14)23)18(28)34-15-12(24)6-9(21)7-13(15)25/h1-8H,9H2,(H,46,47,48);4-7,9-11H,1-3,8H2,(H,35,36,37);1-7H,8H2,(H,35,36,37);4-7H,2-3H2,1H3,(H,29,30,31)/p-4.

What are the key properties of 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate?

2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate has a molecular weight of 5463.03 g/mol, XLogP of 28.59, 34 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxy-1,1-difluoroethanesulfonate;2-[3,5-bis[(2,4,6-triiodophenoxy)carbonyl]cyclohexanecarbonyl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxyethanesulfonate;2-[2-methyl-3-oxo-3-(2,4,6-triiodophenoxy)-2-(2,4,6-triiodophenoxy)carbonylpropanoyl]oxyethanesulfonate is sourced from PubChem (CID 160973805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).