3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid

C32H14F3I9O11S — CID 134237649

About 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237649) has the molecular formula C32H14F3I9O11S and a molecular weight of 1805.65 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237649
• Molecular Formula: C32H14F3I9O11S
• Molecular Weight: 1805.65 g/mol
• Exact Mass: 1805.16
• IUPAC Name: 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid
• SMILES: CC(CS(=O)(=O)O)(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F
• InChI: InChI=1S/C32H14F3I9O11S/c1-31(32(33,34)35,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(41)4-12(37)5-21(25)42)14(27(45)52-24-18(39)2-11(36)3-19(24)40)8-16(17)29(47)54-26-22(43)6-13(38)7-23(26)44/h2-9H,10H2,1H3,(H,49,50,51)
• InChIKey: VPEPMNRHIKUZLK-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 159.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1805.65
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid (CID 134237649) is 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid is CC(CS(=O)(=O)O)(OC(=O)c1cc(C(=O)Oc2c(I)cc(I)cc2I)c(C(=O)Oc2c(I)cc(I)cc2I)cc1C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?

The InChIKey is VPEPMNRHIKUZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14F3I9O11S/c1-31(32(33,34)35,10-56(49,50)51)55-30(48)17-9-15(28(46)53-25-20(41)4-12(37)5-21(25)42)14(27(45)52-24-18(39)2-11(36)3-19(24)40)8-16(17)29(47)54-26-22(43)6-13(38)7-23(26)44/h2-9H,10H2,1H3,(H,49,50,51).

What are the key properties of 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid has a molecular weight of 1805.65 g/mol, XLogP of 11.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-methyl-2-[2,4,5-tris[(2,4,6-triiodophenoxy)carbonyl]benzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).