3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate

C13H18O3SSi — CID 11748020

IUPAC3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18O3SSi/c1-12-6-8-13(9-7-12)17(14,15)16-10-5-11-18(2,3)4/h6-9H,10H2,1-4H3
InChIKeyMDRXHOVMKCTJCU-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.58
Rot. Bonds3

About 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate

3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate (PubChem CID 11748020) has the molecular formula C13H18O3SSi and a molecular weight of 282.44 g/mol. Its IUPAC name is 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate
PubChem CID11748020
Molecular FormulaC13H18O3SSi
Molecular Weight282.44 g/mol
Exact Mass282.07
IUPAC Name3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H18O3SSi/c1-12-6-8-13(9-7-12)17(14,15)16-10-5-11-18(2,3)4/h6-9H,10H2,1-4H3
InChIKeyMDRXHOVMKCTJCU-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.58
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate?
The IUPAC name of 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate (CID 11748020) is 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC#C[Si](C)(C)C)cc1.
What is the InChIKey of 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate?
The InChIKey is MDRXHOVMKCTJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3SSi/c1-12-6-8-13(9-7-12)17(14,15)16-10-5-11-18(2,3)4/h6-9H,10H2,1-4H3.
What are the key properties of 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate?
3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate has a molecular weight of 282.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylprop-2-ynyl 4-methylbenzenesulfonate is sourced from PubChem (CID 11748020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).