1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid

C20H15F2I2NO12S — CID 167667697

About 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid (PubChem CID 167667697) has the molecular formula C20H15F2I2NO12S and a molecular weight of 785.21 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 167667697
• Molecular Formula: C20H15F2I2NO12S
• Molecular Weight: 785.21 g/mol
• Exact Mass: 784.84
• IUPAC Name: 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid
• SMILES: CC(OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)OCCOC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C20H15F2I2NO12S/c1-9(20(21,22)38(32,33)34)37-19(29)13-8-11(25(30)31)2-3-12(13)17(27)35-4-5-36-18(28)14-6-10(23)7-15(24)16(14)26/h2-3,6-9,26H,4-5H2,1H3,(H,32,33,34)
• InChIKey: VNOLKFQCGVJVKD-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 196.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.21
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid (CID 167667697) is 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid is CC(OC(=O)c1cc([N+](=O)[O-])ccc1C(=O)OCCOC(=O)c1cc(I)cc(I)c1O)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

The InChIKey is VNOLKFQCGVJVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2I2NO12S/c1-9(20(21,22)38(32,33)34)37-19(29)13-8-11(25(30)31)2-3-12(13)17(27)35-4-5-36-18(28)14-6-10(23)7-15(24)16(14)26/h2-3,6-9,26H,4-5H2,1H3,(H,32,33,34).

What are the key properties of 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 785.21 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxycarbonyl]-5-nitrobenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 167667697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).