2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate

C82H57F6I18O35S5-5 — CID 159804740

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 159804740) has the molecular formula C82H57F6I18O35S5-5 and a molecular weight of 4160.92 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 159804740
• Molecular Formula: C82H57F6I18O35S5-5
• Molecular Weight: 4160.92 g/mol
• Exact Mass: 4159.40
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1I
• InChI: InChI=1S/C31H18F3I9O11S.C24H17F3I6O9S.3C9H9IO5S/c32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;25-24(26,27)18(8-43(37,38)39)42-21(34)9-1-12(40-22(35)14-3-10(28)5-16(30)19(14)32)7-13(2-9)41-23(36)15-4-11(29)6-17(31)20(15)33;10-8-3-1-7(2-4-8)9(11)15-5-6-16(12,13)14;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h1-6,13,20-23H,7-9H2,(H,48,49,50);3-6,9,12-13,18H,1-2,7-8H2,(H,37,38,39);1-4H,5-6H2,(H,12,13,14);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-5
• InChIKey: NKFZXVCHAIZIEW-UHFFFAOYSA-I
• XLogP: 19.40
• TPSA: 549.00 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4160.92
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 159804740) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C(OC(=O)c2cc(I)cc(I)c2I)C1)c1cc(I)cc(I)c1I.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)C1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(I)cc1.O=C(OCCS(=O)(=O)[O-])c1cccc(I)c1.O=C(OCCS(=O)(=O)[O-])c1ccccc1I.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is NKFZXVCHAIZIEW-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H18F3I9O11S.C24H17F3I6O9S.3C9H9IO5S/c32-31(33,34)22(9-55(48,49)50)54-30(47)23-20(52-28(45)15-2-11(36)5-18(39)25(15)42)7-13(51-27(44)14-1-10(35)4-17(38)24(14)41)8-21(23)53-29(46)16-3-12(37)6-19(40)26(16)43;25-24(26,27)18(8-43(37,38)39)42-21(34)9-1-12(40-22(35)14-3-10(28)5-16(30)19(14)32)7-13(2-9)41-23(36)15-4-11(29)6-17(31)20(15)33;10-8-3-1-7(2-4-8)9(11)15-5-6-16(12,13)14;10-8-3-1-2-7(6-8)9(11)15-4-5-16(12,13)14;10-8-4-2-1-3-7(8)9(11)15-5-6-16(12,13)14/h1-6,13,20-23H,7-9H2,(H,48,49,50);3-6,9,12-13,18H,1-2,7-8H2,(H,37,38,39);1-4H,5-6H2,(H,12,13,14);1-3,6H,4-5H2,(H,12,13,14);1-4H,5-6H2,(H,12,13,14)/p-5.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 4160.92 g/mol, XLogP of 19.40, 30 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-iodobenzoyl)oxyethanesulfonate;2-(3-iodobenzoyl)oxyethanesulfonate;2-(4-iodobenzoyl)oxyethanesulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159804740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).