2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

C36H29I3O7S — CID 170531093

About 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid

2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (PubChem CID 170531093) has the molecular formula C36H29I3O7S and a molecular weight of 986.40 g/mol. Its IUPAC name is 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
• PubChem CID: 170531093
• Molecular Formula: C36H29I3O7S
• Molecular Weight: 986.40 g/mol
• Exact Mass: 985.88
• IUPAC Name: 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)Oc1cc(-c4ccccc4)c(S(=O)(=O)O)c(-c4ccccc4)c1)(C3)C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C36H29I3O7S/c37-25-12-29(31(39)30(38)13-25)33(40)46-36-18-21-11-22(19-36)17-35(16-21,20-36)34(41)45-26-14-27(23-7-3-1-4-8-23)32(47(42,43)44)28(15-26)24-9-5-2-6-10-24/h1-10,12-15,21-22H,11,16-20H2,(H,42,43,44)
• InChIKey: JWQDYCZVSVREOA-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.40
LogP ≤ 5	9.18
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 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid (CID 170531093) is 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is O=C(OC12CC3CC(C1)CC(C(=O)Oc1cc(-c4ccccc4)c(S(=O)(=O)O)c(-c4ccccc4)c1)(C3)C2)c1cc(I)cc(I)c1I.

What is the InChIKey of 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?

The InChIKey is JWQDYCZVSVREOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29I3O7S/c37-25-12-29(31(39)30(38)13-25)33(40)46-36-18-21-11-22(19-36)17-35(16-21,20-36)34(41)45-26-14-27(23-7-3-1-4-8-23)32(47(42,43)44)28(15-26)24-9-5-2-6-10-24/h1-10,12-15,21-22H,11,16-20H2,(H,42,43,44).

What are the key properties of 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid?

2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid has a molecular weight of 986.40 g/mol, XLogP of 9.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diphenyl-4-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxybenzenesulfonic acid is sourced from PubChem (CID 170531093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).