3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid

C₁₉H₂₁I₃O₆S — CID 177131757

About 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid

3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid (PubChem CID 177131757) has the molecular formula C₁₉H₂₁I₃O₆S and a molecular weight of 758.15 g/mol. Its IUPAC name is 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
• PubChem CID: 177131757
• Molecular Formula: C₁₉H₂₁I₃O₆S
• Molecular Weight: 758.15 g/mol
• Exact Mass: 757.82
• IUPAC Name: 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid
• SMILES: O=C(OCCOc1c(I)cc(I)c(S(=O)(=O)O)c1I)C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C19H21I3O6S/c20-13-6-14(21)17(29(24,25)26)15(22)16(13)27-1-2-28-18(23)19-7-10-3-11(8-19)5-12(4-10)9-19/h6,10-12H,1-5,7-9H2,(H,24,25,26)
• InChIKey: PPJGQNCPCVVBSN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.15
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?

The IUPAC name of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid (CID 177131757) is 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid.

What is the SMILES notation for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?

The canonical SMILES for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid is O=C(OCCOc1c(I)cc(I)c(S(=O)(=O)O)c1I)C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?

The InChIKey is PPJGQNCPCVVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21I3O6S/c20-13-6-14(21)17(29(24,25)26)15(22)16(13)27-1-2-28-18(23)19-7-10-3-11(8-19)5-12(4-10)9-19/h6,10-12H,1-5,7-9H2,(H,24,25,26).

What are the key properties of 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid?

3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid has a molecular weight of 758.15 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(adamantane-1-carbonyloxy)ethoxy]-2,4,6-triiodobenzenesulfonic acid is sourced from PubChem (CID 177131757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177131757 — identifiers, structure, computed properties (public domain)

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