[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane

C14H18O2SSi — CID 23269839

IUPAC[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane
SMILESCC(C#C[Si](C)(C)C)=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2SSi/c1-13(10-11-18(2,3)4)12-17(15,16)14-8-6-5-7-9-14/h5-9,12H,1-4H3
InChIKeyXDQMXRGFUTWNJI-UHFFFAOYSA-N
MW278.45 g/mol
LogP3.24
Rot. Bonds2

About [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane

[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane (PubChem CID 23269839) has the molecular formula C14H18O2SSi and a molecular weight of 278.45 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane
PubChem CID23269839
Molecular FormulaC14H18O2SSi
Molecular Weight278.45 g/mol
Exact Mass278.08
IUPAC Name[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane
SMILESCC(C#C[Si](C)(C)C)=CS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O2SSi/c1-13(10-11-18(2,3)4)12-17(15,16)14-8-6-5-7-9-14/h5-9,12H,1-4H3
InChIKeyXDQMXRGFUTWNJI-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane?
The IUPAC name of [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane (CID 23269839) is [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane.
What is the SMILES notation for [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane?
The canonical SMILES for [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane is CC(C#C[Si](C)(C)C)=CS(=O)(=O)c1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane?
The InChIKey is XDQMXRGFUTWNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2SSi/c1-13(10-11-18(2,3)4)12-17(15,16)14-8-6-5-7-9-14/h5-9,12H,1-4H3.
What are the key properties of [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane?
[4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane has a molecular weight of 278.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-methylbut-3-en-1-ynyl]-trimethylsilane is sourced from PubChem (CID 23269839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).