1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid

C20H20F2I3NO6S — CID 156683992

About 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid (PubChem CID 156683992) has the molecular formula C20H20F2I3NO6S and a molecular weight of 821.16 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid
• PubChem CID: 156683992
• Molecular Formula: C20H20F2I3NO6S
• Molecular Weight: 821.16 g/mol
• Exact Mass: 820.81
• IUPAC Name: 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid
• SMILES: O=C(NC12CC3CC(C1)C(C(=O)OCC(F)(F)S(=O)(=O)O)C(C3)C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C20H20F2I3NO6S/c21-20(22,33(29,30)31)8-32-18(28)15-10-1-9-2-11(15)7-19(5-9,6-10)26-17(27)13-3-12(23)4-14(24)16(13)25/h3-4,9-11,15H,1-2,5-8H2,(H,26,27)(H,29,30,31)
• InChIKey: JBIGFJQSBIFXBI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	821.16
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid (CID 156683992) is 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid is O=C(NC12CC3CC(C1)C(C(=O)OCC(F)(F)S(=O)(=O)O)C(C3)C2)c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid?

The InChIKey is JBIGFJQSBIFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2I3NO6S/c21-20(22,33(29,30)31)8-32-18(28)15-10-1-9-2-11(15)7-19(5-9,6-10)26-17(27)13-3-12(23)4-14(24)16(13)25/h3-4,9-11,15H,1-2,5-8H2,(H,26,27)(H,29,30,31).

What are the key properties of 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid?

1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 821.16 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-[(2,3,5-triiodobenzoyl)amino]adamantane-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 156683992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).