1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid

C16H24F2I2O9S — CID 170015833

About 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid (PubChem CID 170015833) has the molecular formula C16H24F2I2O9S and a molecular weight of 684.23 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
• PubChem CID: 170015833
• Molecular Formula: C16H24F2I2O9S
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.92
• IUPAC Name: 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid
• SMILES: CC(OC(=O)C(C)(COC(=O)C(C)(C)I)COC(=O)C(C)(C)I)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C16H24F2I2O9S/c1-9(16(17,18)30(24,25)26)29-12(23)15(6,7-27-10(21)13(2,3)19)8-28-11(22)14(4,5)20/h9H,7-8H2,1-6H3,(H,24,25,26)
• InChIKey: PKBUIFWUYADWTO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid (CID 170015833) is 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid is CC(OC(=O)C(C)(COC(=O)C(C)(C)I)COC(=O)C(C)(C)I)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid?

The InChIKey is PKBUIFWUYADWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2I2O9S/c1-9(16(17,18)30(24,25)26)29-12(23)15(6,7-27-10(21)13(2,3)19)8-28-11(22)14(4,5)20/h9H,7-8H2,1-6H3,(H,24,25,26).

What are the key properties of 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid?

1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid has a molecular weight of 684.23 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[3-(2-iodo-2-methylpropanoyl)oxy-2-[(2-iodo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170015833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).