1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

C28H20F5I3NO11S- — CID 166044306

About 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 166044306) has the molecular formula C28H20F5I3NO11S- and a molecular weight of 1054.23 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 166044306
• Molecular Formula: C28H20F5I3NO11S-
• Molecular Weight: 1054.23 g/mol
• Exact Mass: 1053.78
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H21F5I3NO11S/c29-27(30,31)23(28(32,33)49(43,44)45)47-24(40)25-7-12-3-13(8-25)10-26(9-12,11-25)48-22(39)16-2-1-15(6-19(16)37(41)42)46-21(38)17-4-14(34)5-18(35)20(17)36/h1-2,4-6,12-13,23H,3,7-11H2,(H,43,44,45)/p-1
• InChIKey: IGJMZGLSSMUBGO-UHFFFAOYSA-M
• XLogP: 6.74
• TPSA: 179.24 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.23
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate (CID 166044306) is 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is O=C(OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2)c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1[N+](=O)[O-].

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

The InChIKey is IGJMZGLSSMUBGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21F5I3NO11S/c29-27(30,31)23(28(32,33)49(43,44)45)47-24(40)25-7-12-3-13(8-25)10-26(9-12,11-25)48-22(39)16-2-1-15(6-19(16)37(41)42)46-21(38)17-4-14(34)5-18(35)20(17)36/h1-2,4-6,12-13,23H,3,7-11H2,(H,43,44,45)/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 1054.23 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[3-[2-nitro-4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 166044306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).