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

C75H49F3I21O29S3-3 — CID 157172499

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

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 157172499) has the molecular formula C75H49F3I21O29S3-3 and a molecular weight of 4232.37 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• PubChem CID: 157172499
• Molecular Formula: C75H49F3I21O29S3-3
• Molecular Weight: 4232.37 g/mol
• Exact Mass: 4231.14
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• SMILES: CC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])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)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C30H19I9O11S.C23H18I6O9S.C22H15F3I6O9S/c31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29;1-21(20(34)40-13(22(23,24)25)6-41(35,36)37,7-38-18(32)14-9(26)2-4-11(28)16(14)30)8-39-19(33)15-10(27)3-5-12(29)17(15)31/h3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);5-8,10,13-14H,1-4,9H2,(H,33,34,35);2-5,13H,6-8H2,1H3,(H,35,36,37)/p-3
• InChIKey: ANQDWYMEYCCUMG-UHFFFAOYSA-K
• XLogP: 20.91
• TPSA: 434.60 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4232.37
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

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]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 157172499) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

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

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is CC(COC(=O)c1c(I)ccc(I)c1I)(COC(=O)c1c(I)ccc(I)c1I)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC1CC(OC(=O)c2cc(I)cc(I)c2I)C(C(=O)OCCS(=O)(=O)[O-])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)OCCS(=O)(=O)[O-])C1)c1cc(I)cc(I)c1I.

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

The InChIKey is ANQDWYMEYCCUMG-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H19I9O11S.C23H18I6O9S.C22H15F3I6O9S/c31-11-3-15(24(37)18(34)6-11)27(40)48-14-9-21(49-28(41)16-4-12(32)7-19(35)25(16)38)23(30(43)47-1-2-51(44,45)46)22(10-14)50-29(42)17-5-13(33)8-20(36)26(17)39;24-11-5-15(19(28)17(26)7-11)22(31)37-13-3-10(21(30)36-1-2-39(33,34)35)4-14(9-13)38-23(32)16-6-12(25)8-18(27)20(16)29;1-21(20(34)40-13(22(23,24)25)6-41(35,36)37,7-38-18(32)14-9(26)2-4-11(28)16(14)30)8-39-19(33)15-10(27)3-5-12(29)17(15)31/h3-8,14,21-23H,1-2,9-10H2,(H,44,45,46);5-8,10,13-14H,1-4,9H2,(H,33,34,35);2-5,13H,6-8H2,1H3,(H,35,36,37)/p-3.

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

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 4232.37 g/mol, XLogP of 20.91, 28 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;3,3,3-trifluoro-2-[2-methyl-3-(2,3,6-triiodobenzoyl)oxy-2-[(2,3,6-triiodobenzoyl)oxymethyl]propanoyl]oxypropane-1-sulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 157172499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).