2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

C88H57F2I24O30S3-3 — CID 159644278

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (PubChem CID 159644278) has the molecular formula C88H57F2I24O30S3-3 and a molecular weight of 4774.29 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• PubChem CID: 159644278
• Molecular Formula: C88H57F2I24O30S3-3
• Molecular Weight: 4774.29 g/mol
• Exact Mass: 4772.92
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
• SMILES: O=C(CC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(OC(=O)c2cc(I)cc(I)c2I)C1C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)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/C34H21F2I9O11S.C31H21I9O10S.C23H18I6O9S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;32-13-5-17(26(38)20(35)8-13)23(41)4-12-3-16(49-29(42)18-6-14(33)9-21(36)27(18)39)11-24(25(12)31(44)48-1-2-51(45,46)47)50-30(43)19-7-15(34)10-22(37)28(19)40;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/h1-6H,7-13H2,(H,50,51,52);5-10,12,16,24-25H,1-4,11H2,(H,45,46,47);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-3
• InChIKey: MQTHQVBANFPTNI-UHFFFAOYSA-K
• XLogP: 25.48
• TPSA: 451.67 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4774.29
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate (CID 159644278) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is O=C(CC1CC(OC(=O)c2cc(I)cc(I)c2I)CC(OC(=O)c2cc(I)cc(I)c2I)C1C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC12CC3(OC(=O)c4cc(I)cc(I)c4I)CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C3)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;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

The InChIKey is MQTHQVBANFPTNI-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H21F2I9O11S.C31H21I9O10S.C23H18I6O9S/c35-34(36,57(50,51)52)13-53-29(49)30-7-31(54-26(46)16-3-14(37)5-20(41)23(16)43)10-32(8-30,55-27(47)17-4-15(38)6-21(42)24(17)44)12-33(9-30,11-31)56-28(48)22-18(39)1-2-19(40)25(22)45;32-13-5-17(26(38)20(35)8-13)23(41)4-12-3-16(49-29(42)18-6-14(33)9-21(36)27(18)39)11-24(25(12)31(44)48-1-2-51(45,46)47)50-30(43)19-7-15(34)10-22(37)28(19)40;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/h1-6H,7-13H2,(H,50,51,52);5-10,12,16,24-25H,1-4,11H2,(H,45,46,47);5-8,10,13-14H,1-4,9H2,(H,33,34,35)/p-3.

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate?

2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate has a molecular weight of 4774.29 g/mol, XLogP of 25.48, 29 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]-7-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[2-[2-oxo-2-(2,3,5-triiodophenyl)ethyl]-4,6-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate is sourced from PubChem (CID 159644278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).