[3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate

C29H41F3O5S3Si — CID 102121813

About [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate

[3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate (PubChem CID 102121813) has the molecular formula C29H41F3O5S3Si and a molecular weight of 650.92 g/mol. Its IUPAC name is [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate
• PubChem CID: 102121813
• Molecular Formula: C29H41F3O5S3Si
• Molecular Weight: 650.92 g/mol
• Exact Mass: 650.18
• IUPAC Name: [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate
• SMILES: CC(C(O)COS(=O)(=O)C(F)(F)F)C1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1
• InChI: InChI=1S/C29H41F3O5S3Si/c1-22(25(33)20-36-40(34,35)29(30,31)32)28(38-18-13-19-39-28)27(5,6)21-37-41(26(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25,33H,13,18-21H2,1-6H3
• InChIKey: UMFPCHDCMCGAQU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.92
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate?

The IUPAC name of [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate (CID 102121813) is [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate.

What is the SMILES notation for [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate?

The canonical SMILES for [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate is CC(C(O)COS(=O)(=O)C(F)(F)F)C1(C(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)SCCCS1.

What is the InChIKey of [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate?

The InChIKey is UMFPCHDCMCGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3O5S3Si/c1-22(25(33)20-36-40(34,35)29(30,31)32)28(38-18-13-19-39-28)27(5,6)21-37-41(26(2,3)4,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h7-12,14-17,22,25,33H,13,18-21H2,1-6H3.

What are the key properties of [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate?

[3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate has a molecular weight of 650.92 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-2-hydroxybutyl] trifluoromethanesulfonate is sourced from PubChem (CID 102121813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).