1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid

C16H8F2I3NO9S — CID 166044267

About 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid (PubChem CID 166044267) has the molecular formula C16H8F2I3NO9S and a molecular weight of 809.01 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
• PubChem CID: 166044267
• Molecular Formula: C16H8F2I3NO9S
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.70
• IUPAC Name: 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C16H8F2I3NO9S/c17-16(18,32(27,28)29)6-30-15(24)12-8(2-1-3-11(12)22(25)26)14(23)31-13-9(20)4-7(19)5-10(13)21/h1-5H,6H2,(H,27,28,29)
• InChIKey: HFAQMSHYMDRQAY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid (CID 166044267) is 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1cccc([N+](=O)[O-])c1C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?

The InChIKey is HFAQMSHYMDRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2I3NO9S/c17-16(18,32(27,28)29)6-30-15(24)12-8(2-1-3-11(12)22(25)26)14(23)31-13-9(20)4-7(19)5-10(13)21/h1-5H,6H2,(H,27,28,29).

What are the key properties of 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid?

1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid has a molecular weight of 809.01 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-nitro-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 166044267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).