2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C21H16F2I3N3O11S — CID 166044277

About 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 166044277) has the molecular formula C21H16F2I3N3O11S and a molecular weight of 937.14 g/mol. Its IUPAC name is 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 166044277
• Molecular Formula: C21H16F2I3N3O11S
• Molecular Weight: 937.14 g/mol
• Exact Mass: 936.76
• IUPAC Name: 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: CC(=O)Nc1c(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c2)c(I)c(N(C)C(C)=O)c1I
• InChI: InChI=1S/C21H16F2I3N3O11S/c1-8(30)27-17-14(24)13(15(25)18(16(17)26)28(3)9(2)31)20(33)40-10-4-5-12(29(34)35)11(6-10)19(32)39-7-21(22,23)41(36,37)38/h4-6H,7H2,1-3H3,(H,27,30)(H,36,37,38)
• InChIKey: QPHCGIISXBEKMY-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 199.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	937.14
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 166044277) is 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

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

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

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

The InChIKey is QPHCGIISXBEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2I3N3O11S/c1-8(30)27-17-14(24)13(15(25)18(16(17)26)28(3)9(2)31)20(33)40-10-4-5-12(29(34)35)11(6-10)19(32)39-7-21(22,23)41(36,37)38/h4-6H,7H2,1-3H3,(H,27,30)(H,36,37,38).

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

2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 937.14 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoyl]oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 166044277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).