[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

C26H37F3O4SSi — CID 86615356

About [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate

[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 86615356) has the molecular formula C26H37F3O4SSi and a molecular weight of 530.73 g/mol. Its IUPAC name is [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
• PubChem CID: 86615356
• Molecular Formula: C26H37F3O4SSi
• Molecular Weight: 530.73 g/mol
• Exact Mass: 530.21
• IUPAC Name: [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
• SMILES: CCC(CC)(c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1
• InChI: InChI=1S/C26H37F3O4SSi/c1-10-25(11-2,20-12-14-22(18(3)16-20)32-34(30,31)26(27,28)29)21-13-15-23(19(4)17-21)33-35(8,9)24(5,6)7/h12-17H,10-11H2,1-9H3
• InChIKey: QVYIISWXXNPLBD-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.73
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 86615356) is [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is CCC(CC)(c1ccc(O[Si](C)(C)C(C)(C)C)c(C)c1)c1ccc(OS(=O)(=O)C(F)(F)F)c(C)c1.

What is the InChIKey of [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?

The InChIKey is QVYIISWXXNPLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F3O4SSi/c1-10-25(11-2,20-12-14-22(18(3)16-20)32-34(30,31)26(27,28)29)21-13-15-23(19(4)17-21)33-35(8,9)24(5,6)7/h12-17H,10-11H2,1-9H3.

What are the key properties of [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate?

[4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 530.73 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[tert-butyl(dimethyl)silyl]oxy-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86615356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).