5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

C56H36F6I6O11S4 — CID 157311048

About 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate

5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (PubChem CID 157311048) has the molecular formula C56H36F6I6O11S4 and a molecular weight of 1888.57 g/mol. Its IUPAC name is 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• PubChem CID: 157311048
• Molecular Formula: C56H36F6I6O11S4
• Molecular Weight: 1888.57 g/mol
• Exact Mass: 1887.53
• IUPAC Name: 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate
• SMILES: Ic1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H12IS.C18H13S.C10H6F3I3O5S.C10H7F3I2O6S/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h1-12H;1-13H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20)/q2*+1;;/p-2
• InChIKey: BDAUOHIDXGDBLB-UHFFFAOYSA-L
• XLogP: 17.43
• TPSA: 187.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.57
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The IUPAC name of 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate (CID 157311048) is 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate.

What is the SMILES notation for 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The canonical SMILES for 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is Ic1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(I)cc(I)c1O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

The InChIKey is BDAUOHIDXGDBLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H12IS.C18H13S.C10H6F3I3O5S.C10H7F3I2O6S/c19-13-9-11-14(12-10-13)20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*11-10(12,13)7(3-22(18,19)20)21-9(17)5-1-4(14)2-6(15)8(5)16/h1-12H;1-13H;1-2,7H,3H2,(H,18,19,20);1-2,7,16H,3H2,(H,18,19,20)/q2*+1;;/p-2.

What are the key properties of 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate?

5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate has a molecular weight of 1888.57 g/mol, XLogP of 17.43, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-iodophenyl)dibenzothiophen-5-ium;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(2-hydroxy-3,5-diiodobenzoyl)oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate is sourced from PubChem (CID 157311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).