1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate

C18H13F2I3NO7S- — CID 167388477

About 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate (PubChem CID 167388477) has the molecular formula C18H13F2I3NO7S- and a molecular weight of 806.08 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
• PubChem CID: 167388477
• Molecular Formula: C18H13F2I3NO7S-
• Molecular Weight: 806.08 g/mol
• Exact Mass: 805.75
• IUPAC Name: 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate
• SMILES: O=C(NC(=O)C1C2C=CC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I
• InChI: InChI=1S/C18H14F2I3NO7S/c19-18(20,32(28,29)30)6-31-17(27)13-8-2-1-7(3-8)12(13)16(26)24-15(25)10-4-9(21)5-11(22)14(10)23/h1-2,4-5,7-8,12-13H,3,6H2,(H,24,25,26)(H,28,29,30)/p-1
• InChIKey: LZUFMYJEMHHRQE-UHFFFAOYSA-M
• XLogP: 2.88
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.08
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate (CID 167388477) is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate is O=C(NC(=O)C1C2C=CC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?

The InChIKey is LZUFMYJEMHHRQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F2I3NO7S/c19-18(20,32(28,29)30)6-31-17(27)13-8-2-1-7(3-8)12(13)16(26)24-15(25)10-4-9(21)5-11(22)14(10)23/h1-2,4-5,7-8,12-13H,3,6H2,(H,24,25,26)(H,28,29,30)/p-1.

What are the key properties of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate has a molecular weight of 806.08 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 167388477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).