3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium

C137H122F18O16S5 — CID 159994753

About 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159994753) has the molecular formula C137H122F18O16S5 and a molecular weight of 2526.77 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159994753
• Molecular Formula: C137H122F18O16S5
• Molecular Weight: 2526.77 g/mol
• Exact Mass: 2524.70
• IUPAC Name: 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium
• SMILES: CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.COc1c(C(=O)[O-])cc(C)cc1C(F)(F)F.COc1ccc(-[s+]2c3ccc(C)cc3c3cc(OC)ccc32)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(=O)[O-])c1C.Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cccc(C(F)(F)F)c1C(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C21H19O2S.C19H17S.C18H13S.C16H23O2S.C15H17OS.C10H6F6O2.C10H9F3O3.C10H9F3O2.2C9H7F3O2/c1-14-4-10-20-18(12-14)19-13-16(23-3)7-11-21(19)24(20)17-8-5-15(22-2)6-9-17;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-4-2-5(8(17)18)3-6(9(11,12)13)7(4)10(14,15)16;1-5-3-6(9(14)15)8(16-2)7(4-5)10(11,12)13;1-5-3-7(10(11,12)13)4-8(6(5)2)9(14)15;1-5-2-3-7(9(10,11)12)6(4-5)8(13)14;1-5-3-2-4-6(9(10,11)12)7(5)8(13)14/h4-13H,1-3H3;2-15H,1H3;1-13H;4-8,15H,9-12H2,1-3H3;2-3,6-9H,4-5,10-11H2,1H3;2-3H,1H3,(H,17,18);3-4H,1-2H3,(H,14,15);3-4H,1-2H3,(H,14,15);2*2-4H,1H3,(H,13,14)/q5*+1;;;;;/p-5
• InChIKey: OHJXVPCXDHEEDK-UHFFFAOYSA-I
• XLogP: 31.65
• TPSA: 263.87 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2526.77
LogP ≤ 5	31.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium (CID 159994753) is 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium is CC(C)(C)C(C(=O)c1ccccc1)[S+]1CCOCC1.COc1c(C(=O)[O-])cc(C)cc1C(F)(F)F.COc1ccc(-[s+]2c3ccc(C)cc3c3cc(OC)ccc32)cc1.COc1ccc([S+]2CCCC2)c2ccccc12.Cc1cc(C(=O)[O-])cc(C(F)(F)F)c1C(F)(F)F.Cc1cc(C(F)(F)F)cc(C(=O)[O-])c1C.Cc1ccc(C(F)(F)F)c(C(=O)[O-])c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cccc(C(F)(F)F)c1C(=O)[O-].c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is OHJXVPCXDHEEDK-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H19O2S.C19H17S.C18H13S.C16H23O2S.C15H17OS.C10H6F6O2.C10H9F3O3.C10H9F3O2.2C9H7F3O2/c1-14-4-10-20-18(12-14)19-13-16(23-3)7-11-21(19)24(20)17-8-5-15(22-2)6-9-17;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-16(2,3)15(19-11-9-18-10-12-19)14(17)13-7-5-4-6-8-13;1-16-14-8-9-15(17-10-4-5-11-17)13-7-3-2-6-12(13)14;1-4-2-5(8(17)18)3-6(9(11,12)13)7(4)10(14,15)16;1-5-3-6(9(14)15)8(16-2)7(4-5)10(11,12)13;1-5-3-7(10(11,12)13)4-8(6(5)2)9(14)15;1-5-2-3-7(9(10,11)12)6(4-5)8(13)14;1-5-3-2-4-6(9(10,11)12)7(5)8(13)14/h4-13H,1-3H3;2-15H,1H3;1-13H;4-8,15H,9-12H2,1-3H3;2-3,6-9H,4-5,10-11H2,1H3;2-3H,1H3,(H,17,18);3-4H,1-2H3,(H,14,15);3-4H,1-2H3,(H,14,15);2*2-4H,1H3,(H,13,14)/q5*+1;;;;;/p-5.

What are the key properties of 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium?

3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2526.77 g/mol, XLogP of 31.65, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-phenylbutan-1-one;2,3-dimethyl-5-(trifluoromethyl)benzoate;2-methoxy-5-(4-methoxyphenyl)-8-methyldibenzothiophen-5-ium;2-methoxy-5-methyl-3-(trifluoromethyl)benzoate;1-(4-methoxynaphthalen-1-yl)thiolan-1-ium;3-methyl-4,5-bis(trifluoromethyl)benzoate;(4-methylphenyl)-diphenylsulfanium;2-methyl-6-(trifluoromethyl)benzoate;5-methyl-2-(trifluoromethyl)benzoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159994753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).