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

C20H24BrF3O3SSi — CID 15448902

IUPAC[3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24BrF3O3SSi/c1-19(2,13-27-28(25,26)17-9-7-16(21)8-10-17)14-29(3,4)18-11-5-15(6-12-18)20(22,23)24/h5-12H,13-14H2,1-4H3
InChIKeyBRNAZADMWDABNW-UHFFFAOYSA-N
MW509.46 g/mol
LogP5.82
Rot. Bonds7

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

[3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (PubChem CID 15448902) has the molecular formula C20H24BrF3O3SSi and a molecular weight of 509.46 g/mol. Its IUPAC name is [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
PubChem CID15448902
Molecular FormulaC20H24BrF3O3SSi
Molecular Weight509.46 g/mol
Exact Mass508.04
IUPAC Name[3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24BrF3O3SSi/c1-19(2,13-27-28(25,26)17-9-7-16(21)8-10-17)14-29(3,4)18-11-5-15(6-12-18)20(22,23)24/h5-12H,13-14H2,1-4H3
InChIKeyBRNAZADMWDABNW-UHFFFAOYSA-N
XLogP5.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 55.82
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

Methyl 4-bromobenzenesulfonate;methyl methanesulfonate;methyl 4-methylbenzenesulfonate;methyl trifluoromethanesulfonate
CID 157235228
2,2,2-Trifluoroethyl 4-bromo-3-methylbenzenesulfonate
CID 60466755
[3-[Dimethyl-[3-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate
CID 100988701
3-[Dimethyl-[4-(trifluoromethyl)phenyl]silyl]propyl 4-methylbenzenesulfonate
CID 101011871
[3-[Dimethyl-(4-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448897
[3-[Dimethyl-(3-methylphenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448898
[3-[Dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448899

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (CID 15448902) is [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is CC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The InChIKey is BRNAZADMWDABNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF3O3SSi/c1-19(2,13-27-28(25,26)17-9-7-16(21)8-10-17)14-29(3,4)18-11-5-15(6-12-18)20(22,23)24/h5-12H,13-14H2,1-4H3.
What are the key properties of [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
[3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate has a molecular weight of 509.46 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15448902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).