2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

C16H11F2IN2O9S — CID 166044239

About 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid

2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 166044239) has the molecular formula C16H11F2IN2O9S and a molecular weight of 572.24 g/mol. Its IUPAC name is 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• PubChem CID: 166044239
• Molecular Formula: C16H11F2IN2O9S
• Molecular Weight: 572.24 g/mol
• Exact Mass: 571.92
• IUPAC Name: 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid
• SMILES: Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c2)cc1I
• InChI: InChI=1S/C16H11F2IN2O9S/c17-16(18,31(26,27)28)7-29-15(23)10-6-9(2-4-13(10)21(24)25)30-14(22)8-1-3-12(20)11(19)5-8/h1-6H,7,20H2,(H,26,27,28)
• InChIKey: NTTIPQDXLVONSC-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 176.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.24
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The IUPAC name of 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid (CID 166044239) is 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid.

What is the SMILES notation for 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The canonical SMILES for 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)O)c2)cc1I.

What is the InChIKey of 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

The InChIKey is NTTIPQDXLVONSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2IN2O9S/c17-16(18,31(26,27)28)7-29-15(23)10-6-9(2-4-13(10)21(24)25)30-14(22)8-1-3-12(20)11(19)5-8/h1-6H,7,20H2,(H,26,27,28).

What are the key properties of 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid?

2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 572.24 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-amino-3-iodobenzoyl)oxy-2-nitrobenzoyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 166044239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).