trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate

C14H22O5SSi — CID 13339032

IUPACtrimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)OC[Si](C)(C)C)cc1
InChIInChI=1S/C14H22O5SSi/c1-11-6-8-13(9-7-11)20(16,17)19-12(2)14(15)18-10-21(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyJRAYYLOSTKJHTO-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.51
Rot. Bonds6

About trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate

trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate (PubChem CID 13339032) has the molecular formula C14H22O5SSi and a molecular weight of 330.48 g/mol. Its IUPAC name is trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate.

Molecular Properties

Compound Nametrimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate
PubChem CID13339032
Molecular FormulaC14H22O5SSi
Molecular Weight330.48 g/mol
Exact Mass330.10
IUPAC Nametrimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate
SMILESCc1ccc(S(=O)(=O)OC(C)C(=O)OC[Si](C)(C)C)cc1
InChIInChI=1S/C14H22O5SSi/c1-11-6-8-13(9-7-11)20(16,17)19-12(2)14(15)18-10-21(3,4)5/h6-9,12H,10H2,1-5H3
InChIKeyJRAYYLOSTKJHTO-UHFFFAOYSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.51
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 trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The IUPAC name of trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate (CID 13339032) is trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate.
What is the SMILES notation for trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The canonical SMILES for trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate is Cc1ccc(S(=O)(=O)OC(C)C(=O)OC[Si](C)(C)C)cc1.
What is the InChIKey of trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
The InChIKey is JRAYYLOSTKJHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5SSi/c1-11-6-8-13(9-7-11)20(16,17)19-12(2)14(15)18-10-21(3,4)5/h6-9,12H,10H2,1-5H3.
What are the key properties of trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate?
trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate has a molecular weight of 330.48 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilylmethyl 2-(4-methylphenyl)sulfonyloxypropanoate is sourced from PubChem (CID 13339032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).