1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid

C18H16F2I3NO7S — CID 167388306

About 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid (PubChem CID 167388306) has the molecular formula C18H16F2I3NO7S and a molecular weight of 809.10 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
• PubChem CID: 167388306
• Molecular Formula: C18H16F2I3NO7S
• Molecular Weight: 809.10 g/mol
• Exact Mass: 808.77
• IUPAC Name: 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid
• SMILES: O=C(NC(=O)C1C2CCC(C2)C1C(=O)OCC(F)(F)S(=O)(=O)O)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C18H16F2I3NO7S/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/h4-5,7-8,12-13H,1-3,6H2,(H,24,25,26)(H,28,29,30)
• InChIKey: DSYDQFVTTZIYFS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	809.10
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]heptane-2-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid (CID 167388306) is 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid is O=C(NC(=O)C1C2CCC(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]heptane-2-carbonyl]oxyethanesulfonic acid?

The InChIKey is DSYDQFVTTZIYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2I3NO7S/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/h4-5,7-8,12-13H,1-3,6H2,(H,24,25,26)(H,28,29,30).

What are the key properties of 1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid?

1,1-difluoro-2-[3-[(2,3,5-triiodobenzoyl)carbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonic acid has a molecular weight of 809.10 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]heptane-2-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 167388306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).