trimethylsilyl 2-(benzenesulfonyloxy)propanoate

C12H18O5SSi — CID 88550747

IUPACtrimethylsilyl 2-(benzenesulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)c1ccccc1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C12H18O5SSi/c1-10(12(13)17-19(2,3)4)16-18(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyYFVYUXPNBVAHMM-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.16
Rot. Bonds5

About trimethylsilyl 2-(benzenesulfonyloxy)propanoate

trimethylsilyl 2-(benzenesulfonyloxy)propanoate (PubChem CID 88550747) has the molecular formula C12H18O5SSi and a molecular weight of 302.42 g/mol. Its IUPAC name is trimethylsilyl 2-(benzenesulfonyloxy)propanoate.

Molecular Properties

Compound Nametrimethylsilyl 2-(benzenesulfonyloxy)propanoate
PubChem CID88550747
Molecular FormulaC12H18O5SSi
Molecular Weight302.42 g/mol
Exact Mass302.06
IUPAC Nametrimethylsilyl 2-(benzenesulfonyloxy)propanoate
SMILESCC(OS(=O)(=O)c1ccccc1)C(=O)O[Si](C)(C)C
InChIInChI=1S/C12H18O5SSi/c1-10(12(13)17-19(2,3)4)16-18(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyYFVYUXPNBVAHMM-UHFFFAOYSA-N
XLogP2.16
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 trimethylsilyl 2-(benzenesulfonyloxy)propanoate?
The IUPAC name of trimethylsilyl 2-(benzenesulfonyloxy)propanoate (CID 88550747) is trimethylsilyl 2-(benzenesulfonyloxy)propanoate.
What is the SMILES notation for trimethylsilyl 2-(benzenesulfonyloxy)propanoate?
The canonical SMILES for trimethylsilyl 2-(benzenesulfonyloxy)propanoate is CC(OS(=O)(=O)c1ccccc1)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-(benzenesulfonyloxy)propanoate?
The InChIKey is YFVYUXPNBVAHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5SSi/c1-10(12(13)17-19(2,3)4)16-18(14,15)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of trimethylsilyl 2-(benzenesulfonyloxy)propanoate?
trimethylsilyl 2-(benzenesulfonyloxy)propanoate has a molecular weight of 302.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-(benzenesulfonyloxy)propanoate is sourced from PubChem (CID 88550747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).