1-trimethylsilylethenyl 4-methylbenzenesulfonate

C12H18O3SSi — CID 135085885

IUPAC1-trimethylsilylethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C
InChIInChI=1S/C12H18O3SSi/c1-10-6-8-12(9-7-10)16(13,14)15-11(2)17(3,4)5/h6-9H,2H2,1,3-5H3
InChIKeyOERQZLJADPADLB-UHFFFAOYSA-N
MW270.43 g/mol
LogP3.09
Rot. Bonds4

About 1-trimethylsilylethenyl 4-methylbenzenesulfonate

1-trimethylsilylethenyl 4-methylbenzenesulfonate (PubChem CID 135085885) has the molecular formula C12H18O3SSi and a molecular weight of 270.43 g/mol. Its IUPAC name is 1-trimethylsilylethenyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-trimethylsilylethenyl 4-methylbenzenesulfonate
PubChem CID135085885
Molecular FormulaC12H18O3SSi
Molecular Weight270.43 g/mol
Exact Mass270.07
IUPAC Name1-trimethylsilylethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C
InChIInChI=1S/C12H18O3SSi/c1-10-6-8-12(9-7-10)16(13,14)15-11(2)17(3,4)5/h6-9H,2H2,1,3-5H3
InChIKeyOERQZLJADPADLB-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl sulfate
CID 23103740
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
2-methylprop-2-enyl 4-methylbenzenesulfonate
CID 10955266
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
1-(4-methylphenyl)sulfonylethenamine
CID 57364782
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886

Frequently Asked Questions

What is the IUPAC name of 1-trimethylsilylethenyl 4-methylbenzenesulfonate?
The IUPAC name of 1-trimethylsilylethenyl 4-methylbenzenesulfonate (CID 135085885) is 1-trimethylsilylethenyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-trimethylsilylethenyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-trimethylsilylethenyl 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)[Si](C)(C)C.
What is the InChIKey of 1-trimethylsilylethenyl 4-methylbenzenesulfonate?
The InChIKey is OERQZLJADPADLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3SSi/c1-10-6-8-12(9-7-10)16(13,14)15-11(2)17(3,4)5/h6-9H,2H2,1,3-5H3.
What are the key properties of 1-trimethylsilylethenyl 4-methylbenzenesulfonate?
1-trimethylsilylethenyl 4-methylbenzenesulfonate has a molecular weight of 270.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-trimethylsilylethenyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135085885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).