(1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate

C26H30O6S — CID 22356320

About (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate

(1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate (PubChem CID 22356320) has the molecular formula C26H30O6S and a molecular weight of 470.59 g/mol. Its IUPAC name is (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate.

Molecular Properties

• Compound Name: (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate
• PubChem CID: 22356320
• Molecular Formula: C26H30O6S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.18
• IUPAC Name: (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate
• SMILES: CCOC(O)(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C26H30O6S/c1-3-30-25(27,32-33(2,28)29)20-13-21-31-26(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,27H,3,13,20-21H2,1-2H3
• InChIKey: WDLZPFVKTFSPLR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate?

The IUPAC name of (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate (CID 22356320) is (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate.

What is the SMILES notation for (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate?

The canonical SMILES for (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate is CCOC(O)(CCCOC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(C)(=O)=O.

What is the InChIKey of (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate?

The InChIKey is WDLZPFVKTFSPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O6S/c1-3-30-25(27,32-33(2,28)29)20-13-21-31-26(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19,27H,3,13,20-21H2,1-2H3.

What are the key properties of (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate?

(1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate has a molecular weight of 470.59 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethoxy-1-hydroxy-4-trityloxybutyl) methanesulfonate is sourced from PubChem (CID 22356320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).