1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate

C16H12F2I3O7S- — CID 140828250

About 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate (PubChem CID 140828250) has the molecular formula C16H12F2I3O7S- and a molecular weight of 767.04 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate
• PubChem CID: 140828250
• Molecular Formula: C16H12F2I3O7S-
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.74
• IUPAC Name: 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate
• SMILES: O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C16H13F2I3O7S/c17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21/h4-7,11-12H,1-3H2,(H,24,25,26)/p-1
• InChIKey: JYILSOAVDZQLMX-UHFFFAOYSA-M
• XLogP: 3.51
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate?

The IUPAC name of 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate (CID 140828250) is 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate is O=C(OC1CC2CC1CC2OC(=O)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate?

The InChIKey is JYILSOAVDZQLMX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13F2I3O7S/c17-16(18,29(24,25)26)15(23)28-12-3-6-1-7(12)2-11(6)27-14(22)9-4-8(19)5-10(20)13(9)21/h4-7,11-12H,1-3H2,(H,24,25,26)/p-1.

What are the key properties of 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate?

1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate has a molecular weight of 767.04 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-oxo-2-[[5-(2,3,5-triiodobenzoyl)oxy-2-bicyclo[2.2.1]heptanyl]oxy]ethanesulfonate is sourced from PubChem (CID 140828250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).