1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate

C13H22O3SSi — CID 21102816

IUPAC1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)OC(C)[Si](C)(C)C)c1
InChIInChI=1S/C13H22O3SSi/c1-10-7-11(2)9-13(8-10)17(14,15)16-12(3)18(4,5)6/h7-9,12H,1-6H3
InChIKeyVGVFMLZMTGMKPH-UHFFFAOYSA-N
MW286.47 g/mol
LogP3.27
Rot. Bonds4

About 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate

1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate (PubChem CID 21102816) has the molecular formula C13H22O3SSi and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate
PubChem CID21102816
Molecular FormulaC13H22O3SSi
Molecular Weight286.47 g/mol
Exact Mass286.11
IUPAC Name1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate
SMILESCc1cc(C)cc(S(=O)(=O)OC(C)[Si](C)(C)C)c1
InChIInChI=1S/C13H22O3SSi/c1-10-7-11(2)9-13(8-10)17(14,15)16-12(3)18(4,5)6/h7-9,12H,1-6H3
InChIKeyVGVFMLZMTGMKPH-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate?
The IUPAC name of 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate (CID 21102816) is 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate.
What is the SMILES notation for 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate?
The canonical SMILES for 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate is Cc1cc(C)cc(S(=O)(=O)OC(C)[Si](C)(C)C)c1.
What is the InChIKey of 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate?
The InChIKey is VGVFMLZMTGMKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3SSi/c1-10-7-11(2)9-13(8-10)17(14,15)16-12(3)18(4,5)6/h7-9,12H,1-6H3.
What are the key properties of 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate?
1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate has a molecular weight of 286.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylethyl 3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 21102816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).