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

C19H25BrO3SSi — CID 15448899

IUPAC[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccccc1
InChIInChI=1S/C19H25BrO3SSi/c1-19(2,15-25(3,4)18-8-6-5-7-9-18)14-23-24(21,22)17-12-10-16(20)11-13-17/h5-13H,14-15H2,1-4H3
InChIKeyGUYDJNISSBDDDO-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.80
Rot. Bonds7

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

[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (PubChem CID 15448899) has the molecular formula C19H25BrO3SSi and a molecular weight of 441.46 g/mol. Its IUPAC name is [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
PubChem CID15448899
Molecular FormulaC19H25BrO3SSi
Molecular Weight441.46 g/mol
Exact Mass440.05
IUPAC Name[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccccc1
InChIInChI=1S/C19H25BrO3SSi/c1-19(2,15-25(3,4)18-8-6-5-7-9-18)14-23-24(21,22)17-12-10-16(20)11-13-17/h5-13H,14-15H2,1-4H3
InChIKeyGUYDJNISSBDDDO-UHFFFAOYSA-N
XLogP4.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.80
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

Neopentyl 4-bromobenzenesulfonate
CID 2802228
Ethyl 4-bromobenzenesulfonate
CID 11536282
n-Butyl brosylate
CID 85826904
Ethyl 4-bromobenzenesulfinate
CID 85924670
4-Trimethylsilyl-2-butyl p-bromobenzenesulfonate
CID 13734793
[3-[Dimethyl-[4-(trifluoromethyl)phenyl]silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448902
(3-Bromo-2,2-dimethylpropyl) 4-bromobenzenesulfonate
CID 316791
Trimethylsilyl 4-bromobenzenesulfonate
CID 12904040
Isobutyl 4-bromobenzenesulfonate
CID 57423216
{3-[(4-Bromophenyl)sulfonyl]propoxy}(tert-butyl)dimethylsilane
CID 58452894
2-(4-Bromophenyl)sulfonylethoxy-tert-butyl-dimethylsilane
CID 69350250
Propyl 4-bromobenzene-1-sulfonate
CID 71397621

Frequently Asked Questions

What is the IUPAC name of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (CID 15448899) is [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is CC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccccc1.
What is the InChIKey of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The InChIKey is GUYDJNISSBDDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3SSi/c1-19(2,15-25(3,4)18-8-6-5-7-9-18)14-23-24(21,22)17-12-10-16(20)11-13-17/h5-13H,14-15H2,1-4H3.
What are the key properties of [3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
[3-[dimethyl(phenyl)silyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate has a molecular weight of 441.46 g/mol, XLogP of 4.80, 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-bromobenzenesulfonate is sourced from PubChem (CID 15448899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).