ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate

C111H132F12O17S8+8 — CID 165023295

About ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate

ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate (PubChem CID 165023295) has the molecular formula C111H132F12O17S8+8 and a molecular weight of 2222.77 g/mol. Its IUPAC name is ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate.

Molecular Properties

• Compound Name: ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate
• PubChem CID: 165023295
• Molecular Formula: C111H132F12O17S8+8
• Molecular Weight: 2222.77 g/mol
• Exact Mass: 2220.70
• IUPAC Name: ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate
• SMILES: CC(C)(C)[S+](c1ccccc1C(=O)OCC(F)(F)F)C(C)(C)C.CCOC(=O)c1ccc([S+]2CCCC2)cc1.CCOC(=O)c1ccccc1[S+](CC)CC.COC(=O)c1ccc([S+]2CCCC2)cc1.COC(=O)c1ccccc1[S+](C)C.COc1ccccc1[S+](C)c1ccc(C(=O)OCC(F)(F)F)cc1.C[S+](c1ccccc1)c1ccccc1C(=O)OCC(F)(F)F.O=C(OCC(F)(F)F)c1ccc([S+]2CCCC2)cc1
• InChI: InChI=1S/C17H16F3O3S.C17H24F3O2S.C16H14F3O2S.C13H14F3O2S.C13H17O2S.C13H19O2S.C12H15O2S.C10H13O2S/c1-22-14-5-3-4-6-15(14)24(2)13-9-7-12(8-10-13)16(21)23-11-17(18,19)20;1-15(2,3)23(16(4,5)6)13-10-8-7-9-12(13)14(21)22-11-17(18,19)20;1-22(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(20)21-11-16(17,18)19;14-13(15,16)9-18-12(17)10-3-5-11(6-4-10)19-7-1-2-8-19;1-2-15-13(14)11-5-7-12(8-6-11)16-9-3-4-10-16;1-4-15-13(14)11-9-7-8-10-12(11)16(5-2)6-3;1-14-12(13)10-4-6-11(7-5-10)15-8-2-3-9-15;1-12-10(11)8-6-4-5-7-9(8)13(2)3/h3-10H,11H2,1-2H3;7-10H,11H2,1-6H3;2-10H,11H2,1H3;3-6H,1-2,7-9H2;5-8H,2-4,9-10H2,1H3;7-10H,4-6H2,1-3H3;4-7H,2-3,8-9H2,1H3;4-7H,1-3H3/q8*+1
• InChIKey: LMPVZWGFIOPRAU-UHFFFAOYSA-N
• XLogP: 25.78
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2222.77
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate?

The IUPAC name of ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate (CID 165023295) is ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate.

What is the SMILES notation for ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate?

The canonical SMILES for ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate is CC(C)(C)[S+](c1ccccc1C(=O)OCC(F)(F)F)C(C)(C)C.CCOC(=O)c1ccc([S+]2CCCC2)cc1.CCOC(=O)c1ccccc1[S+](CC)CC.COC(=O)c1ccc([S+]2CCCC2)cc1.COC(=O)c1ccccc1[S+](C)C.COc1ccccc1[S+](C)c1ccc(C(=O)OCC(F)(F)F)cc1.C[S+](c1ccccc1)c1ccccc1C(=O)OCC(F)(F)F.O=C(OCC(F)(F)F)c1ccc([S+]2CCCC2)cc1.

What is the InChIKey of ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate?

The InChIKey is LMPVZWGFIOPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3O3S.C17H24F3O2S.C16H14F3O2S.C13H14F3O2S.C13H17O2S.C13H19O2S.C12H15O2S.C10H13O2S/c1-22-14-5-3-4-6-15(14)24(2)13-9-7-12(8-10-13)16(21)23-11-17(18,19)20;1-15(2,3)23(16(4,5)6)13-10-8-7-9-12(13)14(21)22-11-17(18,19)20;1-22(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15(20)21-11-16(17,18)19;14-13(15,16)9-18-12(17)10-3-5-11(6-4-10)19-7-1-2-8-19;1-2-15-13(14)11-5-7-12(8-6-11)16-9-3-4-10-16;1-4-15-13(14)11-9-7-8-10-12(11)16(5-2)6-3;1-14-12(13)10-4-6-11(7-5-10)15-8-2-3-9-15;1-12-10(11)8-6-4-5-7-9(8)13(2)3/h3-10H,11H2,1-2H3;7-10H,11H2,1-6H3;2-10H,11H2,1H3;3-6H,1-2,7-9H2;5-8H,2-4,9-10H2,1H3;7-10H,4-6H2,1-3H3;4-7H,2-3,8-9H2,1H3;4-7H,1-3H3/q8*+1.

What are the key properties of ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate?

ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate has a molecular weight of 2222.77 g/mol, XLogP of 25.78, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;(2-ethoxycarbonylphenyl)-diethylsulfanium;ethyl 4-(thiolan-1-ium-1-yl)benzoate;(2-methoxycarbonylphenyl)-dimethylsulfanium;(2-methoxyphenyl)-methyl-[4-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;methyl 4-(thiolan-1-ium-1-yl)benzoate;2,2,2-trifluoroethyl 4-(thiolan-1-ium-1-yl)benzoate is sourced from PubChem (CID 165023295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).