4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate

C14H20O3SSi — CID 13197283

IUPAC4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H20O3SSi/c1-13-7-9-14(10-8-13)18(15,16)17-11-5-6-12-19(2,3)4/h7-10H,5,11H2,1-4H3
InChIKeyNUZOPJSNULIDTB-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.97
Rot. Bonds4

About 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate

4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate (PubChem CID 13197283) has the molecular formula C14H20O3SSi and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate
PubChem CID13197283
Molecular FormulaC14H20O3SSi
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H20O3SSi/c1-13-7-9-14(10-8-13)18(15,16)17-11-5-6-12-19(2,3)4/h7-10H,5,11H2,1-4H3
InChIKeyNUZOPJSNULIDTB-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.97
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 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate (CID 13197283) is 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC#C[Si](C)(C)C)cc1.
What is the InChIKey of 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate?
The InChIKey is NUZOPJSNULIDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3SSi/c1-13-7-9-14(10-8-13)18(15,16)17-11-5-6-12-19(2,3)4/h7-10H,5,11H2,1-4H3.
What are the key properties of 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate?
4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate has a molecular weight of 296.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trimethylsilylbut-3-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13197283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).