[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate

C20H27BrO3SSi — CID 15448898

IUPAC[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCc1cccc([Si](C)(C)CC(C)(C)COS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H27BrO3SSi/c1-16-7-6-8-19(13-16)26(4,5)15-20(2,3)14-24-25(22,23)18-11-9-17(21)10-12-18/h6-13H,14-15H2,1-5H3
InChIKeyAGLVJDOGGADYBO-UHFFFAOYSA-N
MW455.49 g/mol
LogP5.10
Rot. Bonds7

About [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate

[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (PubChem CID 15448898) has the molecular formula C20H27BrO3SSi and a molecular weight of 455.49 g/mol. Its IUPAC name is [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
PubChem CID15448898
Molecular FormulaC20H27BrO3SSi
Molecular Weight455.49 g/mol
Exact Mass454.06
IUPAC Name[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCc1cccc([Si](C)(C)CC(C)(C)COS(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C20H27BrO3SSi/c1-16-7-6-8-19(13-16)26(4,5)15-20(2,3)14-24-25(22,23)18-11-9-17(21)10-12-18/h6-13H,14-15H2,1-5H3
InChIKeyAGLVJDOGGADYBO-UHFFFAOYSA-N
XLogP5.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.49
LogP ≤ 55.10
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'}

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Related Compounds

4-Trimethylsilyl-2-butyl p-bromobenzenesulfonate
CID 13734793
2-Methyl-2-phenylpropyl 4-bromobenzene-1-sulfonate
CID 71356659
[3-[Dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448902
3-Phenylpropyl 4-bromobenzenesulfonate
CID 89122001
3-[Dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate
CID 10427862
1-[Dimethyl(phenyl)silyl]propyl 4-methylbenzenesulfonate
CID 13583544
[1-[Dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
CID 13583548
[3-[Dimethyl-(4-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448897
[3-[Dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448899
[3-[(4-Chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448900
[3-[(3-Chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448901
[3-[Dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
CID 100988700

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (CID 15448898) is [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is Cc1cccc([Si](C)(C)CC(C)(C)COS(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The InChIKey is AGLVJDOGGADYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrO3SSi/c1-16-7-6-8-19(13-16)26(4,5)15-20(2,3)14-24-25(22,23)18-11-9-17(21)10-12-18/h6-13H,14-15H2,1-5H3.
What are the key properties of [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
[3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate has a molecular weight of 455.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15448898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).