[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

C123H124F3O13S5+5 — CID 158974292

About [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium

[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 158974292) has the molecular formula C123H124F3O13S5+5 and a molecular weight of 2027.66 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
• PubChem CID: 158974292
• Molecular Formula: C123H124F3O13S5+5
• Molecular Weight: 2027.66 g/mol
• Exact Mass: 2025.76
• IUPAC Name: [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium
• SMILES: CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
• InChI: InChI=1S/C30H31O4S.C25H24F3O3S.C23H23O3S.C23H23O2S.C22H23OS/c1-20-18-24(35(22-12-8-6-9-13-22)23-14-10-7-11-15-23)19-21(2)25(20)33-27(32)30-17-16-29(5,26(31)34-30)28(30,3)4;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-22(24)25-23-17(2)15-21(16-18(23)3)26(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-4-23-22-17(2)15-21(16-18(22)3)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h6-15,18-19H,16-17H2,1-5H3;3-12,15-16H,13-14,17H2,1-2H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q5*+1
• InChIKey: JOEQGKQJAZFUHS-UHFFFAOYSA-N
• XLogP: 29.16
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.66
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?

The IUPAC name of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium (CID 158974292) is [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium.

What is the SMILES notation for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?

The canonical SMILES for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is CCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.CCOc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.COC(=O)COc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.

What is the InChIKey of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?

The InChIKey is JOEQGKQJAZFUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O4S.C25H24F3O3S.C23H23O3S.C23H23O2S.C22H23OS/c1-20-18-24(35(22-12-8-6-9-13-22)23-14-10-7-11-15-23)19-21(2)25(20)33-27(32)30-17-16-29(5,26(31)34-30)28(30,3)4;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;1-17-14-21(15-18(2)23(17)26-16-22(24)25-3)27(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-22(24)25-23-17(2)15-21(16-18(23)3)26(19-11-7-5-8-12-19)20-13-9-6-10-14-20;1-4-23-22-17(2)15-21(16-18(22)3)24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h6-15,18-19H,16-17H2,1-5H3;3-12,15-16H,13-14,17H2,1-2H3;4-15H,16H2,1-3H3;5-16H,4H2,1-3H3;5-16H,4H2,1-3H3/q5*+1.

What are the key properties of [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium?

[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2027.66 g/mol, XLogP of 29.16, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-propanoyloxyphenyl)-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium;(4-ethoxy-3,5-dimethylphenyl)-diphenylsulfanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 158974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).