1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate

C17H11F2INO10S- — CID 166044231

About 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate

1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate (PubChem CID 166044231) has the molecular formula C17H11F2INO10S- and a molecular weight of 586.24 g/mol. Its IUPAC name is 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
• PubChem CID: 166044231
• Molecular Formula: C17H11F2INO10S-
• Molecular Weight: 586.24 g/mol
• Exact Mass: 585.91
• IUPAC Name: 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
• SMILES: COc1cc(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c2)ccc1I
• InChI: InChI=1S/C17H12F2INO10S/c1-29-14-6-9(2-4-12(14)20)15(22)31-10-3-5-13(21(24)25)11(7-10)16(23)30-8-17(18,19)32(26,27)28/h2-7H,8H2,1H3,(H,26,27,28)/p-1
• InChIKey: XJGWRBSFPRHIJC-UHFFFAOYSA-M
• XLogP: 2.72
• TPSA: 162.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
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-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate (CID 166044231) is 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate is COc1cc(C(=O)Oc2ccc([N+](=O)[O-])c(C(=O)OCC(F)(F)S(=O)(=O)[O-])c2)ccc1I.

What is the InChIKey of 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

The InChIKey is XJGWRBSFPRHIJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F2INO10S/c1-29-14-6-9(2-4-12(14)20)15(22)31-10-3-5-13(21(24)25)11(7-10)16(23)30-8-17(18,19)32(26,27)28/h2-7H,8H2,1H3,(H,26,27,28)/p-1.

What are the key properties of 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate?

1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate has a molecular weight of 586.24 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[5-(4-iodo-3-methoxybenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate is sourced from PubChem (CID 166044231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).