2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate

C22H10F4I3O9S- — CID 153471581

About 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate (PubChem CID 153471581) has the molecular formula C22H10F4I3O9S- and a molecular weight of 907.08 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 153471581
• Molecular Formula: C22H10F4I3O9S-
• Molecular Weight: 907.08 g/mol
• Exact Mass: 906.71
• IUPAC Name: 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C22H11F4I3O9S/c23-11-13(25)19(39(33,34)35)14(26)12(24)18(11)38-22(32)10-5-3-6-9(21(31)37-17(6)10)16(5)36-20(30)7-1-4(27)2-8(28)15(7)29/h1-2,5-6,9-10,16-17H,3H2,(H,33,34,35)/p-1
• InChIKey: DFJBXWXAPNZTIT-UHFFFAOYSA-M
• XLogP: 3.90
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	907.08
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate (CID 153471581) is 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate is O=C(OC1C2CC3C(OC(=O)C31)C2C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)cc(I)c1I.

What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate?

The InChIKey is DFJBXWXAPNZTIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H11F4I3O9S/c23-11-13(25)19(39(33,34)35)14(26)12(24)18(11)38-22(32)10-5-3-6-9(21(31)37-17(6)10)16(5)36-20(30)7-1-4(27)2-8(28)15(7)29/h1-2,5-6,9-10,16-17H,3H2,(H,33,34,35)/p-1.

What are the key properties of 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate?

2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate has a molecular weight of 907.08 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6-tetrafluoro-4-[5-oxo-9-(2,3,5-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 153471581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).