1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate

C19H11F5I3O9S- — CID 164728121

About 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate

1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate (PubChem CID 164728121) has the molecular formula C19H11F5I3O9S- and a molecular weight of 891.06 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 164728121
• Molecular Formula: C19H11F5I3O9S-
• Molecular Weight: 891.06 g/mol
• Exact Mass: 890.72
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C19H12F5I3O9S/c20-18(21,22)17(19(23,24)37(31,32)33)36-16(30)10-6-3-5-9(15(29)35-13(5)10)12(6)34-14(28)7-1-4(25)2-8(26)11(7)27/h1-2,5-6,9-10,12-13,17H,3H2,(H,31,32,33)/p-1
• InChIKey: OVHSFCVVMBBZQP-UHFFFAOYSA-M
• XLogP: 3.45
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	891.06
LogP ≤ 5	3.45
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 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate (CID 164728121) is 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate is O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

The InChIKey is OVHSFCVVMBBZQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12F5I3O9S/c20-18(21,22)17(19(23,24)37(31,32)33)36-16(30)10-6-3-5-9(15(29)35-13(5)10)12(6)34-14(28)7-1-4(25)2-8(26)11(7)27/h1-2,5-6,9-10,12-13,17H,3H2,(H,31,32,33)/p-1.

What are the key properties of 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate?

1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate has a molecular weight of 891.06 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 164728121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).