2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid

C21H13F4I3O7S — CID 153471598

About 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid

2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid (PubChem CID 153471598) has the molecular formula C21H13F4I3O7S and a molecular weight of 866.10 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 153471598
• Molecular Formula: C21H13F4I3O7S
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.75
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(OC1CC2CC(C(=O)Oc3c(F)c(F)c(S(=O)(=O)O)c(F)c3F)C1C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C21H13F4I3O7S/c22-13-15(24)19(36(31,32)33)16(25)14(23)18(13)35-20(29)9-2-6-1-8(9)12(3-6)34-21(30)10-4-7(26)5-11(27)17(10)28/h4-6,8-9,12H,1-3H2,(H,31,32,33)
• InChIKey: WHZBMVYANUKFRP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid (CID 153471598) is 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid is O=C(OC1CC2CC(C(=O)Oc3c(F)c(F)c(S(=O)(=O)O)c(F)c3F)C1C2)c1cc(I)cc(I)c1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid?

The InChIKey is WHZBMVYANUKFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4I3O7S/c22-13-15(24)19(36(31,32)33)16(25)14(23)18(13)35-20(29)9-2-6-1-8(9)12(3-6)34-21(30)10-4-7(26)5-11(27)17(10)28/h4-6,8-9,12H,1-3H2,(H,31,32,33).

What are the key properties of 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid?

2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid has a molecular weight of 866.10 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 153471598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).