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

C20H19F2I3O7S — CID 170531215

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

2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid (PubChem CID 170531215) has the molecular formula C20H19F2I3O7S and a molecular weight of 822.14 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• PubChem CID: 170531215
• Molecular Formula: C20H19F2I3O7S
• Molecular Weight: 822.14 g/mol
• Exact Mass: 821.80
• IUPAC Name: 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)OC(F)(F)CS(=O)(=O)O)(C3)C2)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C20H19F2I3O7S/c21-20(22,9-33(28,29)30)32-17(27)18-4-10-1-11(5-18)7-19(6-10,8-18)31-16(26)13-2-12(23)3-14(24)15(13)25/h2-3,10-11H,1,4-9H2,(H,28,29,30)
• InChIKey: GITGAKTYLLXGHZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.14
LogP ≤ 5	5.02
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid (CID 170531215) is 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid.

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

The canonical SMILES for 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid is O=C(OC12CC3CC(C1)CC(C(=O)OC(F)(F)CS(=O)(=O)O)(C3)C2)c1cc(I)cc(I)c1I.

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

The InChIKey is GITGAKTYLLXGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2I3O7S/c21-20(22,9-33(28,29)30)32-17(27)18-4-10-1-11(5-18)7-19(6-10,8-18)31-16(26)13-2-12(23)3-14(24)15(13)25/h2-3,10-11H,1,4-9H2,(H,28,29,30).

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

2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid has a molecular weight of 822.14 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 170531215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).