4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C24H21I3O11S2 — CID 170531183

About 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 170531183) has the molecular formula C24H21I3O11S2 and a molecular weight of 930.27 g/mol. Its IUPAC name is 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• PubChem CID: 170531183
• Molecular Formula: C24H21I3O11S2
• Molecular Weight: 930.27 g/mol
• Exact Mass: 929.77
• IUPAC Name: 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2OC3C(OS(=O)(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C24H21I3O11S2/c1-8(2)11-7-14(9(3)4-15(11)39(30,31)32)35-24(29)16-18-19(20-21(36-18)22(16)40(33,34)38-20)37-23(28)12-5-10(25)6-13(26)17(12)27/h4-8,16,18-22H,1-3H3,(H,30,31,32)
• InChIKey: ZBCJACKOOCFAAZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	930.27
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The IUPAC name of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 170531183) is 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

What is the SMILES notation for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The canonical SMILES for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1OC(=O)C1C2OC3C(OS(=O)(=O)C31)C2OC(=O)c1cc(I)cc(I)c1I.

What is the InChIKey of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

The InChIKey is ZBCJACKOOCFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21I3O11S2/c1-8(2)11-7-14(9(3)4-15(11)39(30,31)32)35-24(29)16-18-19(20-21(36-18)22(16)40(33,34)38-20)37-23(28)12-5-10(25)6-13(26)17(12)27/h4-8,16,18-22H,1-3H3,(H,30,31,32).

What are the key properties of 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?

4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 930.27 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5,5-dioxo-2-(2,3,5-triiodobenzoyl)oxy-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 170531183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).