3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

C21H20F3IO10S — CID 170225298

About 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170225298) has the molecular formula C21H20F3IO10S and a molecular weight of 648.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 170225298
• Molecular Formula: C21H20F3IO10S
• Molecular Weight: 648.35 g/mol
• Exact Mass: 647.98
• IUPAC Name: 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2CC3OC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
• InChI: InChI=1S/C21H20F3IO10S/c1-9(2)18(26)32-10-3-4-13(25)11(5-10)19(27)34-16-7-14-12(6-15(16)33-14)20(28)35-17(21(22,23)24)8-36(29,30)31/h3-5,12,14-17H,1,6-8H2,2H3,(H,29,30,31)
• InChIKey: OLTGWFLMLALEIU-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.35
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 170225298) is 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2CC3OC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1.

What is the InChIKey of 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is OLTGWFLMLALEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3IO10S/c1-9(2)18(26)32-10-3-4-13(25)11(5-10)19(27)34-16-7-14-12(6-15(16)33-14)20(28)35-17(21(22,23)24)8-36(29,30)31/h3-5,12,14-17H,1,6-8H2,2H3,(H,29,30,31).

What are the key properties of 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 648.35 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxy-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170225298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).