10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

C94H66F3O4S6+5 — CID 158885337

About 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one

10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (PubChem CID 158885337) has the molecular formula C94H66F3O4S6+5 and a molecular weight of 1508.95 g/mol. Its IUPAC name is 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

Molecular Properties

• Compound Name: 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• PubChem CID: 158885337
• Molecular Formula: C94H66F3O4S6+5
• Molecular Weight: 1508.95 g/mol
• Exact Mass: 1507.32
• IUPAC Name: 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one
• SMILES: Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C20H12F3OS.C19H15OS.C19H13OS.C18H13OS.C18H13S2/c21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-12H;2-13H,1H3;1-13H;2*1-13H/q5*+1
• InChIKey: JDOCSZQPXIBAKN-UHFFFAOYSA-N
• XLogP: 26.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1508.95
LogP ≤ 5	26.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The IUPAC name of 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one (CID 158885337) is 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one.

What is the SMILES notation for 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The canonical SMILES for 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is Cc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.O=c1c2ccccc2[s+](-c2ccccc2)c2ccc(C(F)(F)F)cc12.O=c1c2ccccc2[s+](-c2ccccc2)c2ccccc12.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Sc3ccccc32)cc1.

What is the InChIKey of 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

The InChIKey is JDOCSZQPXIBAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3OS.C19H15OS.C19H13OS.C18H13OS.C18H13S2/c21-20(22,23)13-10-11-18-16(12-13)19(24)15-8-4-5-9-17(15)25(18)14-6-2-1-3-7-14;1-14-10-12-15(13-11-14)21-18-8-4-2-6-16(18)20-17-7-3-5-9-19(17)21;20-19-15-10-4-6-12-17(15)21(14-8-2-1-3-9-14)18-13-7-5-11-16(18)19;2*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h1-12H;2-13H,1H3;1-13H;2*1-13H/q5*+1.

What are the key properties of 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one?

10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one has a molecular weight of 1508.95 g/mol, XLogP of 26.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-methylphenyl)phenoxathiin-10-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenylthioxanthen-10-ium-9-one;10-phenyl-2-(trifluoromethyl)thioxanthen-10-ium-9-one is sourced from PubChem (CID 158885337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).