5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate

C15H22O3SSi — CID 22106094

IUPAC5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C15H22O3SSi/c1-14-8-10-15(11-9-14)19(16,17)18-12-6-5-7-13-20(2,3)4/h8-11H,5-6,12H2,1-4H3
InChIKeyIIWQGDYICNNGMH-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.36
Rot. Bonds5

About 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate

5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate (PubChem CID 22106094) has the molecular formula C15H22O3SSi and a molecular weight of 310.49 g/mol. Its IUPAC name is 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate
PubChem CID22106094
Molecular FormulaC15H22O3SSi
Molecular Weight310.49 g/mol
Exact Mass310.11
IUPAC Name5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C15H22O3SSi/c1-14-8-10-15(11-9-14)19(16,17)18-12-6-5-7-13-20(2,3)4/h8-11H,5-6,12H2,1-4H3
InChIKeyIIWQGDYICNNGMH-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate (CID 22106094) is 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCC#C[Si](C)(C)C)cc1.
What is the InChIKey of 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate?
The InChIKey is IIWQGDYICNNGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3SSi/c1-14-8-10-15(11-9-14)19(16,17)18-12-6-5-7-13-20(2,3)4/h8-11H,5-6,12H2,1-4H3.
What are the key properties of 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate?
5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate has a molecular weight of 310.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-trimethylsilylpent-4-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).