[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

C33H33F3O6S2 — CID 22057148

About [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate

[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 22057148) has the molecular formula C33H33F3O6S2 and a molecular weight of 646.75 g/mol. Its IUPAC name is [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

• Compound Name: [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
• PubChem CID: 22057148
• Molecular Formula: C33H33F3O6S2
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.17
• IUPAC Name: [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
• SMILES: Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C26H29O3S.C7H5F3O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h6-17H,18H2,1-5H3;1-4H,(H,11,12,13)/q+1;/p-1
• InChIKey: ZVAMHIYPWHLYGX-UHFFFAOYSA-M
• XLogP: 7.73
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?

The IUPAC name of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 22057148) is [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.

What is the SMILES notation for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?

The canonical SMILES for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is Cc1cc(OCC(=O)OC(C)(C)C)cc(C)c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?

The InChIKey is ZVAMHIYPWHLYGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29O3S.C7H5F3O3S/c1-19-16-21(28-18-24(27)29-26(3,4)5)17-20(2)25(19)30(22-12-8-6-9-13-22)23-14-10-7-11-15-23;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h6-17H,18H2,1-5H3;1-4H,(H,11,12,13)/q+1;/p-1.

What are the key properties of [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?

[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 646.75 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 22057148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).