2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

C18H10F2I3N2O10S- — CID 166044252

About 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate

2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 166044252) has the molecular formula C18H10F2I3N2O10S- and a molecular weight of 865.06 g/mol. Its IUPAC name is 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• PubChem CID: 166044252
• Molecular Formula: C18H10F2I3N2O10S-
• Molecular Weight: 865.06 g/mol
• Exact Mass: 864.72
• IUPAC Name: 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate
• SMILES: CC(=O)Nc1c(I)cc(I)c(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c2)c1I
• InChI: InChI=1S/C18H11F2I3N2O10S/c1-7(26)24-15-11(22)5-10(21)13(14(15)23)17(28)35-8-2-3-12(25(29)30)9(4-8)16(27)34-6-18(19,20)36(31,32)33/h2-5H,6H2,1H3,(H,24,26)(H,31,32,33)/p-1
• InChIKey: YVTVBRVSSSSFTI-UHFFFAOYSA-M
• XLogP: 3.88
• TPSA: 182.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	865.06
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
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-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The IUPAC name of 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate (CID 166044252) is 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate.

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

The canonical SMILES for 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is CC(=O)Nc1c(I)cc(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-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate?

The InChIKey is YVTVBRVSSSSFTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11F2I3N2O10S/c1-7(26)24-15-11(22)5-10(21)13(14(15)23)17(28)35-8-2-3-12(25(29)30)9(4-8)16(27)34-6-18(19,20)36(31,32)33/h2-5H,6H2,1H3,(H,24,26)(H,31,32,33)/p-1.

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

2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 865.06 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-acetamido-2,4,6-triiodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 166044252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).