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

C16H12F5I3NO6S- — CID 167388229

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

1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate (PubChem CID 167388229) has the molecular formula C16H12F5I3NO6S- and a molecular weight of 822.04 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 167388229
• Molecular Formula: C16H12F5I3NO6S-
• Molecular Weight: 822.04 g/mol
• Exact Mass: 821.74
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCN(C(=O)c2cc(I)cc(I)c2I)CC1
• InChI: InChI=1S/C16H13F5I3NO6S/c17-15(18,19)14(16(20,21)32(28,29)30)31-13(27)7-1-3-25(4-2-7)12(26)9-5-8(22)6-10(23)11(9)24/h5-7,14H,1-4H2,(H,28,29,30)/p-1
• InChIKey: BYOCHEJIDPKYRM-UHFFFAOYSA-M
• XLogP: 3.96
• TPSA: 103.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	822.04
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate (CID 167388229) is 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate.

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

The canonical SMILES for 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCN(C(=O)c2cc(I)cc(I)c2I)CC1.

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

The InChIKey is BYOCHEJIDPKYRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F5I3NO6S/c17-15(18,19)14(16(20,21)32(28,29)30)31-13(27)7-1-3-25(4-2-7)12(26)9-5-8(22)6-10(23)11(9)24/h5-7,14H,1-4H2,(H,28,29,30)/p-1.

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

1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate has a molecular weight of 822.04 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[1-(2,3,5-triiodobenzoyl)piperidine-4-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 167388229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).