[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

C105H126F9O7S8+7 — CID 157460149

About [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium

[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (PubChem CID 157460149) has the molecular formula C105H126F9O7S8+7 and a molecular weight of 1927.67 g/mol. Its IUPAC name is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.

Molecular Properties

• Compound Name: [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
• PubChem CID: 157460149
• Molecular Formula: C105H126F9O7S8+7
• Molecular Weight: 1927.67 g/mol
• Exact Mass: 1925.71
• IUPAC Name: [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium
• SMILES: CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.FC(F)(F)[S+](c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H35O3S.C21H18F3O3S2.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14,24-26H,15-21H2,1-2H3;3-14H,1-2H3;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q7*+1
• InChIKey: BTVBDQAEXAFBIA-UHFFFAOYSA-N
• XLogP: 28.45
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1927.67
LogP ≤ 5	28.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?

The IUPAC name of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium (CID 157460149) is [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium.

What is the SMILES notation for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?

The canonical SMILES for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is CCCC[S+](CCCC)CCCC.COc1c(C)cc([S+](c2ccccc2)C(F)(F)F)cc1C.C[S+](C)C.C[S+](C)c1ccccc1.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC12CC3CC(CC(C3)C1)C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OS(=O)(=O)C(F)(F)F.FC(F)(F)[S+](c1ccccc1)c1ccccc1.

What is the InChIKey of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?

The InChIKey is BTVBDQAEXAFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O3S.C21H18F3O3S2.C16H16F3OS.C13H10F3S.C12H27S.C8H11S.C3H9S/c1-22-13-29(36(27-9-5-3-6-10-27)28-11-7-4-8-12-28)14-23(2)31(22)34-21-30(33)35-32-18-24-15-25(19-32)17-26(16-24)20-32;1-15-13-19(14-16(2)20(15)27-29(25,26)21(22,23)24)28(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-11-9-14(10-12(2)15(11)20-3)21(16(17,18)19)13-7-5-4-6-8-13;14-13(15,16)17(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-7-10-13(11-8-5-2)12-9-6-3;1-9(2)8-6-4-3-5-7-8;1-4(2)3/h3-14,24-26H,15-21H2,1-2H3;3-14H,1-2H3;4-10H,1-3H3;1-10H;4-12H2,1-3H3;3-7H,1-2H3;1-3H3/q7*+1.

What are the key properties of [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium?

[4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium has a molecular weight of 1927.67 g/mol, XLogP of 28.45, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1-adamantyloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium;(4-methoxy-3,5-dimethylphenyl)-phenyl-(trifluoromethyl)sulfanium;tributylsulfanium;trimethylsulfanium is sourced from PubChem (CID 157460149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).