2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C20H14F2I3N3O11S — CID 166044249

About 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 166044249) has the molecular formula C20H14F2I3N3O11S and a molecular weight of 923.12 g/mol. Its IUPAC name is 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 166044249
• Molecular Formula: C20H14F2I3N3O11S
• Molecular Weight: 923.12 g/mol
• Exact Mass: 922.75
• IUPAC Name: 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c2)c1I
• InChI: InChI=1S/C20H14F2I3N3O11S/c1-7(29)26-16-13(23)12(14(24)17(15(16)25)27-8(2)30)19(32)39-9-3-4-11(28(33)34)10(5-9)18(31)38-6-20(21,22)40(35,36)37/h3-5H,6H2,1-2H3,(H,26,29)(H,27,30)(H,35,36,37)
• InChIKey: GZBLEHSEOZTWDP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 208.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	923.12
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 166044249) is 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c2)c1I.

What is the InChIKey of 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is GZBLEHSEOZTWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2I3N3O11S/c1-7(29)26-16-13(23)12(14(24)17(15(16)25)27-8(2)30)19(32)39-9-3-4-11(28(33)34)10(5-9)18(31)38-6-20(21,22)40(35,36)37/h3-5H,6H2,1-2H3,(H,26,29)(H,27,30)(H,35,36,37).

What are the key properties of 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 923.12 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 166044249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).