1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate

C27H19F2I6O9S- — CID 140828182

About 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 140828182) has the molecular formula C27H19F2I6O9S- and a molecular weight of 1318.93 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
• PubChem CID: 140828182
• Molecular Formula: C27H19F2I6O9S-
• Molecular Weight: 1318.93 g/mol
• Exact Mass: 1318.50
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
• SMILES: O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C27H20F2I6O9S/c28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35/h1-4,12H,5-11H2,(H,39,40,41)/p-1
• InChIKey: WLQUKPQRTDAONH-UHFFFAOYSA-M
• XLogP: 7.47
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1318.93
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 140828182) is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate is O=C(OC12CC3CC(OC(=O)c4c(I)ccc(I)c4I)(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?

The InChIKey is WLQUKPQRTDAONH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H20F2I6O9S/c28-27(29,45(39,40)41)11-42-23(38)24-5-12-6-25(8-24,43-21(36)14-3-13(30)4-17(33)19(14)34)10-26(7-12,9-24)44-22(37)18-15(31)1-2-16(32)20(18)35/h1-4,12H,5-11H2,(H,39,40,41)/p-1.

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 1318.93 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxy-5-(2,3,6-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 140828182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).