[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate

C20H26O3SSi — CID 5386719

IUPAC[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC/C(=C\[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H26O3SSi/c1-17-10-12-20(13-11-17)24(21,22)23-15-14-19(16-25(2,3)4)18-8-6-5-7-9-18/h5-13,16H,14-15H2,1-4H3/b19-16+
InChIKeyCJQOKONQGSFPPB-KNTRCKAVSA-N
MW374.58 g/mol
LogP5.05
Rot. Bonds7

About [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate

[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate (PubChem CID 5386719) has the molecular formula C20H26O3SSi and a molecular weight of 374.58 g/mol. Its IUPAC name is [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate
PubChem CID5386719
Molecular FormulaC20H26O3SSi
Molecular Weight374.58 g/mol
Exact Mass374.14
IUPAC Name[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC/C(=C\[Si](C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C20H26O3SSi/c1-17-10-12-20(13-11-17)24(21,22)23-15-14-19(16-25(2,3)4)18-8-6-5-7-9-18/h5-13,16H,14-15H2,1-4H3/b19-16+
InChIKeyCJQOKONQGSFPPB-KNTRCKAVSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.05
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 [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate (CID 5386719) is [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC/C(=C\[Si](C)(C)C)c2ccccc2)cc1.
What is the InChIKey of [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate?
The InChIKey is CJQOKONQGSFPPB-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H26O3SSi/c1-17-10-12-20(13-11-17)24(21,22)23-15-14-19(16-25(2,3)4)18-8-6-5-7-9-18/h5-13,16H,14-15H2,1-4H3/b19-16+.
What are the key properties of [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate?
[(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate has a molecular weight of 374.58 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenyl-4-trimethylsilylbut-3-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5386719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).