5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium

C75H65F9O16S6 — CID 159271460

About 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium

5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium (PubChem CID 159271460) has the molecular formula C75H65F9O16S6 and a molecular weight of 1585.71 g/mol. Its IUPAC name is 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium.

Molecular Properties

• Compound Name: 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
• PubChem CID: 159271460
• Molecular Formula: C75H65F9O16S6
• Molecular Weight: 1585.71 g/mol
• Exact Mass: 1584.25
• IUPAC Name: 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium
• SMILES: C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C18H13OS.C18H13S.C18H15S.3C7H9F3O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14/h1-13H;1-13H;1-15H;3*5H,1,3H2,2H3,(H,12,13,14)/q3*+1;;;/p-3
• InChIKey: KXTPRHQXNXMWGH-UHFFFAOYSA-K
• XLogP: 17.15
• TPSA: 259.73 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.71
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?

The IUPAC name of 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium (CID 159271460) is 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium.

What is the SMILES notation for 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?

The canonical SMILES for 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium is C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.C=C(C)C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?

The InChIKey is KXTPRHQXNXMWGH-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H13OS.C18H13S.C18H15S.3C7H9F3O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-4(2)6(11)15-5(7(8,9)10)3-16(12,13)14/h1-13H;1-13H;1-15H;3*5H,1,3H2,2H3,(H,12,13,14)/q3*+1;;;/p-3.

What are the key properties of 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium?

5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium has a molecular weight of 1585.71 g/mol, XLogP of 17.15, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);triphenylsulfanium is sourced from PubChem (CID 159271460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).