1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate

C14H11F2I3NO7S- — CID 167388521

About 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate

1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate (PubChem CID 167388521) has the molecular formula C14H11F2I3NO7S- and a molecular weight of 756.02 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
• PubChem CID: 167388521
• Molecular Formula: C14H11F2I3NO7S-
• Molecular Weight: 756.02 g/mol
• Exact Mass: 755.74
• IUPAC Name: 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate
• SMILES: O=C(CCCC(=O)OCC(F)(F)S(=O)(=O)[O-])NC(=O)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C14H12F2I3NO7S/c15-14(16,28(24,25)26)6-27-11(22)3-1-2-10(21)20-13(23)8-4-7(17)5-9(18)12(8)19/h4-5H,1-3,6H2,(H,20,21,23)(H,24,25,26)/p-1
• InChIKey: BWJUKEXTNJWINO-UHFFFAOYSA-M
• XLogP: 2.61
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.02
LogP ≤ 5	2.61
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate (CID 167388521) is 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate is O=C(CCCC(=O)OCC(F)(F)S(=O)(=O)[O-])NC(=O)c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate?

The InChIKey is BWJUKEXTNJWINO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12F2I3NO7S/c15-14(16,28(24,25)26)6-27-11(22)3-1-2-10(21)20-13(23)8-4-7(17)5-9(18)12(8)19/h4-5H,1-3,6H2,(H,20,21,23)(H,24,25,26)/p-1.

What are the key properties of 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate?

1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate has a molecular weight of 756.02 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-oxo-5-[(2,3,5-triiodobenzoyl)amino]pentanoyl]oxyethanesulfonate is sourced from PubChem (CID 167388521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).