2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate

C90H55F8I24O31S3-3 — CID 159446490

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 159446490) has the molecular formula C90H55F8I24O31S3-3 and a molecular weight of 4926.28 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 159446490
• Molecular Formula: C90H55F8I24O31S3-3
• Molecular Weight: 4926.28 g/mol
• Exact Mass: 4924.89
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)C12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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
• InChI: InChI=1S/C35H23F2I9O11S.C31H18F3I9O11S.C24H17F3I6O9S/c1-14(35(36,37)58(51,52)53)54-30(50)31-8-32(55-27(47)17-4-15(38)6-21(42)24(17)44)11-33(9-31,56-28(48)18-5-16(39)7-22(43)25(18)45)13-34(10-31,12-32)57-29(49)23-19(40)2-3-20(41)26(23)46;32-31(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/h2-7,14H,8-13H2,1H3,(H,51,52,53);1-6,13,20-23H,7-9H2,(H,48,49,50);3-6,9,12-13,18H,1-2,7-8H2,(H,37,38,39)/p-3
• InChIKey: LSVBQJRWJKEFFS-UHFFFAOYSA-K
• XLogP: 27.07
• TPSA: 460.90 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4926.28
LogP ≤ 5	27.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate (CID 159446490) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is CC(OC(=O)C12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4cc(I)cc(I)c4I)(CC(OC(=O)c4c(I)ccc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].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.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is LSVBQJRWJKEFFS-UHFFFAOYSA-K. The full InChI is InChI=1S/C35H23F2I9O11S.C31H18F3I9O11S.C24H17F3I6O9S/c1-14(35(36,37)58(51,52)53)54-30(50)31-8-32(55-27(47)17-4-15(38)6-21(42)24(17)44)11-33(9-31,56-28(48)18-5-16(39)7-22(43)25(18)45)13-34(10-31,12-32)57-29(49)23-19(40)2-3-20(41)26(23)46;32-31(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/h2-7,14H,8-13H2,1H3,(H,51,52,53);1-6,13,20-23H,7-9H2,(H,48,49,50);3-6,9,12-13,18H,1-2,7-8H2,(H,37,38,39)/p-3.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 4926.28 g/mol, XLogP of 27.07, 28 rotatable bonds, 0 hydrogen bond donors, and 31 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-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonate;3,3,3-trifluoro-2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159446490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).