1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid

C19H12F2I3NO11S — CID 166044340

About 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid

1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid (PubChem CID 166044340) has the molecular formula C19H12F2I3NO11S and a molecular weight of 881.08 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
• PubChem CID: 166044340
• Molecular Formula: C19H12F2I3NO11S
• Molecular Weight: 881.08 g/mol
• Exact Mass: 880.72
• IUPAC Name: 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid
• SMILES: O=C(OCCOC(=O)c1cc(I)cc(I)c1I)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C19H12F2I3NO11S/c20-19(21,37(31,32)33)8-36-17(27)12-7-10(25(29)30)1-2-11(12)16(26)34-3-4-35-18(28)13-5-9(22)6-14(23)15(13)24/h1-2,5-7H,3-4,8H2,(H,31,32,33)
• InChIKey: LGTKUTKIZPBRPD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 176.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	881.08
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid (CID 166044340) is 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid is O=C(OCCOC(=O)c1cc(I)cc(I)c1I)c1ccc([N+](=O)[O-])cc1C(=O)OCC(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid?

The InChIKey is LGTKUTKIZPBRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2I3NO11S/c20-19(21,37(31,32)33)8-36-17(27)12-7-10(25(29)30)1-2-11(12)16(26)34-3-4-35-18(28)13-5-9(22)6-14(23)15(13)24/h1-2,5-7H,3-4,8H2,(H,31,32,33).

What are the key properties of 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid?

1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid has a molecular weight of 881.08 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-nitro-2-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzoyl]oxyethanesulfonic acid is sourced from PubChem (CID 166044340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).