2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C16H9BrF2INO9S — CID 166044364

About 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 166044364) has the molecular formula C16H9BrF2INO9S and a molecular weight of 636.12 g/mol. Its IUPAC name is 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 166044364
• Molecular Formula: C16H9BrF2INO9S
• Molecular Weight: 636.12 g/mol
• Exact Mass: 634.82
• IUPAC Name: 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: O=C(Oc1ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c1)c1cc(I)ccc1Br
• InChI: InChI=1S/C16H9BrF2INO9S/c17-12-3-1-8(20)5-10(12)15(23)30-9-2-4-13(21(24)25)11(6-9)14(22)29-7-16(18,19)31(26,27)28/h1-6H,7H2,(H,26,27,28)
• InChIKey: XENANNAADMTTAE-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.12
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 166044364) is 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is O=C(Oc1ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c1)c1cc(I)ccc1Br.

What is the InChIKey of 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is XENANNAADMTTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2INO9S/c17-12-3-1-8(20)5-10(12)15(23)30-9-2-4-13(21(24)25)11(6-9)14(22)29-7-16(18,19)31(26,27)28/h1-6H,7H2,(H,26,27,28).

What are the key properties of 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 636.12 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-bromo-5-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 166044364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).