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

C22H22F3IO9S — CID 170225297

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

3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 170225297) has the molecular formula C22H22F3IO9S and a molecular weight of 646.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[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]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 170225297
• Molecular Formula: C22H22F3IO9S
• Molecular Weight: 646.37 g/mol
• Exact Mass: 646.00
• IUPAC Name: 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2CC3CC2CC3C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1
• InChI: InChI=1S/C22H22F3IO9S/c1-10(2)19(27)33-13-3-4-16(26)15(8-13)21(29)34-17-7-11-5-12(17)6-14(11)20(28)35-18(22(23,24)25)9-36(30,31)32/h3-4,8,11-12,14,17-18H,1,5-7,9H2,2H3,(H,30,31,32)
• InChIKey: BWZJUGOFWAZODA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 133.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.37
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]oxybicyclo[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]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 170225297) is 3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[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]oxybicyclo[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]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is C=C(C)C(=O)Oc1ccc(I)c(C(=O)OC2CC3CC2CC3C(=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]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is BWZJUGOFWAZODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3IO9S/c1-10(2)19(27)33-13-3-4-16(26)15(8-13)21(29)34-17-7-11-5-12(17)6-14(11)20(28)35-18(22(23,24)25)9-36(30,31)32/h3-4,8,11-12,14,17-18H,1,5-7,9H2,2H3,(H,30,31,32).

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

3,3,3-trifluoro-2-[5-[2-iodo-5-(2-methylprop-2-enoyloxy)benzoyl]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 646.37 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 170225297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).