2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

C28H24F2I6N2O7S — CID 159846514

About 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid

2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (PubChem CID 159846514) has the molecular formula C28H24F2I6N2O7S and a molecular weight of 1331.99 g/mol. Its IUPAC name is 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• PubChem CID: 159846514
• Molecular Formula: C28H24F2I6N2O7S
• Molecular Weight: 1331.99 g/mol
• Exact Mass: 1331.55
• IUPAC Name: 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid
• SMILES: CC(OC(=O)C12CC3CC(NC(=O)c4cc(I)cc(I)c4I)(CC(NC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C28H24F2I6N2O7S/c1-12(28(29,30)46(42,43)44)45-24(41)25-6-13-7-26(9-25,37-22(39)16-2-14(31)4-18(33)20(16)35)11-27(8-13,10-25)38-23(40)17-3-15(32)5-19(34)21(17)36/h2-5,12-13H,6-11H2,1H3,(H,37,39)(H,38,40)(H,42,43,44)
• InChIKey: NEDMJIDRDAIISQ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 138.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.99
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
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-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The IUPAC name of 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid (CID 159846514) is 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The canonical SMILES for 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is CC(OC(=O)C12CC3CC(NC(=O)c4cc(I)cc(I)c4I)(CC(NC(=O)c4cc(I)cc(I)c4I)(C3)C1)C2)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

The InChIKey is NEDMJIDRDAIISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2I6N2O7S/c1-12(28(29,30)46(42,43)44)45-24(41)25-6-13-7-26(9-25,37-22(39)16-2-14(31)4-18(33)20(16)35)11-27(8-13,10-25)38-23(40)17-3-15(32)5-19(34)21(17)36/h2-5,12-13H,6-11H2,1H3,(H,37,39)(H,38,40)(H,42,43,44).

What are the key properties of 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid?

2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid has a molecular weight of 1331.99 g/mol, XLogP of 7.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[(2,3,5-triiodobenzoyl)amino]adamantane-1-carbonyl]oxy-1,1-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 159846514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).