[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate

C17H20O5SSi — CID 87297778

IUPAC[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
SMILESC[Si](C)(C)OC(C=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20O5SSi/c1-24(2,3)22-17(13-18)14-9-11-15(12-10-14)21-23(19,20)16-7-5-4-6-8-16/h4-13,17H,1-3H3
InChIKeyFPGILAOUOPQZJS-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.55
Rot. Bonds7

About [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate

[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate (PubChem CID 87297778) has the molecular formula C17H20O5SSi and a molecular weight of 364.50 g/mol. Its IUPAC name is [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
PubChem CID87297778
Molecular FormulaC17H20O5SSi
Molecular Weight364.50 g/mol
Exact Mass364.08
IUPAC Name[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate
SMILESC[Si](C)(C)OC(C=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C17H20O5SSi/c1-24(2,3)22-17(13-18)14-9-11-15(12-10-14)21-23(19,20)16-7-5-4-6-8-16/h4-13,17H,1-3H3
InChIKeyFPGILAOUOPQZJS-UHFFFAOYSA-N
XLogP3.55
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate?
The IUPAC name of [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate (CID 87297778) is [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate.
What is the SMILES notation for [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate?
The canonical SMILES for [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate is C[Si](C)(C)OC(C=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate?
The InChIKey is FPGILAOUOPQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5SSi/c1-24(2,3)22-17(13-18)14-9-11-15(12-10-14)21-23(19,20)16-7-5-4-6-8-16/h4-13,17H,1-3H3.
What are the key properties of [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate?
[4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate has a molecular weight of 364.50 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-1-trimethylsilyloxyethyl)phenyl] benzenesulfonate is sourced from PubChem (CID 87297778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).