4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid

C27H10I8O9S — CID 177131906

About 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid

4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid (PubChem CID 177131906) has the molecular formula C27H10I8O9S and a molecular weight of 1525.67 g/mol. Its IUPAC name is 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
• PubChem CID: 177131906
• Molecular Formula: C27H10I8O9S
• Molecular Weight: 1525.67 g/mol
• Exact Mass: 1525.24
• IUPAC Name: 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
• SMILES: O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1
• InChI: InChI=1S/C27H10I8O9S/c28-11-3-16(22(34)18(30)5-11)26(37)43-13-1-10(25(36)42-15-8-20(32)24(21(33)9-15)45(39,40)41)2-14(7-13)44-27(38)17-4-12(29)6-19(31)23(17)35/h1-9H,(H,39,40,41)
• InChIKey: MHFRQRSXMPQPBH-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.67
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid?

The IUPAC name of 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid (CID 177131906) is 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid.

What is the SMILES notation for 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid?

The canonical SMILES for 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1cc(OC(=O)c2cc(I)cc(I)c2I)cc(OC(=O)c2cc(I)cc(I)c2I)c1.

What is the InChIKey of 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid?

The InChIKey is MHFRQRSXMPQPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H10I8O9S/c28-11-3-16(22(34)18(30)5-11)26(37)43-13-1-10(25(36)42-15-8-20(32)24(21(33)9-15)45(39,40)41)2-14(7-13)44-27(38)17-4-12(29)6-19(31)23(17)35/h1-9H,(H,39,40,41).

What are the key properties of 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid?

4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid has a molecular weight of 1525.67 g/mol, XLogP of 9.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid is sourced from PubChem (CID 177131906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).