[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

C20H28O3SSi — CID 100988700

IUPAC[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C20H28O3SSi/c1-17-11-13-18(14-12-17)24(21,22)23-15-20(2,3)16-25(4,5)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3
InChIKeyWFFRMXHYUGWSRN-UHFFFAOYSA-N
MW376.59 g/mol
LogP4.34
Rot. Bonds7

About [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate

[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (PubChem CID 100988700) has the molecular formula C20H28O3SSi and a molecular weight of 376.59 g/mol. Its IUPAC name is [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
PubChem CID100988700
Molecular FormulaC20H28O3SSi
Molecular Weight376.59 g/mol
Exact Mass376.15
IUPAC Name[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C20H28O3SSi/c1-17-11-13-18(14-12-17)24(21,22)23-15-20(2,3)16-25(4,5)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3
InChIKeyWFFRMXHYUGWSRN-UHFFFAOYSA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.59
LogP ≤ 54.34
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'}

Analyze [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl p-methylbenzenesulfonate
CID 6638
Butyl-p-toluenesulfonate
CID 13066
Triethylene glycol di-p-tosylate
CID 316652
Propyl p-toluenesulfonate
CID 69035
Cyclohexyl p-toluenesulfonate
CID 13722
2-Pentanol, 2-(4-methylbenzenesulfonate)
CID 99753
Ethylene glycol ditosylate
CID 228289
Isobutyl p-toluenesulfonate
CID 310590
Hexyl p-Toluenesulfonate
CID 220448
3-(4-Methylphenyl)sulfonyloxypropyl 4-methylbenzenesulfonate
CID 230370
Diethylene glycol ditosylate
CID 316659
Pentyl toluene-4-sulphonate
CID 78195

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate (CID 100988700) is [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)C[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
The InChIKey is WFFRMXHYUGWSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3SSi/c1-17-11-13-18(14-12-17)24(21,22)23-15-20(2,3)16-25(4,5)19-9-7-6-8-10-19/h6-14H,15-16H2,1-5H3.
What are the key properties of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate?
[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate has a molecular weight of 376.59 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100988700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).