1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate

C16H8F2I2NO10S- — CID 166044355

About 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate

1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate (PubChem CID 166044355) has the molecular formula C16H8F2I2NO10S- and a molecular weight of 698.11 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
• PubChem CID: 166044355
• Molecular Formula: C16H8F2I2NO10S-
• Molecular Weight: 698.11 g/mol
• Exact Mass: 697.79
• IUPAC Name: 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
• SMILES: O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2cc(I)cc(I)c2O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H9F2I2NO10S/c17-16(18,32(27,28)29)6-30-14(23)9-5-8(1-2-12(9)21(25)26)31-15(24)10-3-7(19)4-11(20)13(10)22/h1-5,22H,6H2,(H,27,28,29)/p-1
• InChIKey: REJWELJQMLTRSW-UHFFFAOYSA-M
• XLogP: 3.02
• TPSA: 173.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.11
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate (CID 166044355) is 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])c1cc(OC(=O)c2cc(I)cc(I)c2O)ccc1[N+](=O)[O-].

What is the InChIKey of 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The InChIKey is REJWELJQMLTRSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H9F2I2NO10S/c17-16(18,32(27,28)29)6-30-14(23)9-5-8(1-2-12(9)21(25)26)31-15(24)10-3-7(19)4-11(20)13(10)22/h1-5,22H,6H2,(H,27,28,29)/p-1.

What are the key properties of 1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate has a molecular weight of 698.11 g/mol, XLogP of 3.02, 7 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-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate is sourced from PubChem (CID 166044355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).