[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate

C19H24BrClO3SSi — CID 15448900

IUPAC[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H24BrClO3SSi/c1-19(2,14-26(3,4)18-11-7-16(21)8-12-18)13-24-25(22,23)17-9-5-15(20)6-10-17/h5-12H,13-14H2,1-4H3
InChIKeyOVCOBQYKIOOEBB-UHFFFAOYSA-N
MW475.91 g/mol
LogP5.45
Rot. Bonds7

About [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate

[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (PubChem CID 15448900) has the molecular formula C19H24BrClO3SSi and a molecular weight of 475.91 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
PubChem CID15448900
Molecular FormulaC19H24BrClO3SSi
Molecular Weight475.91 g/mol
Exact Mass474.01
IUPAC Name[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
SMILESCC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(Cl)cc1
InChIInChI=1S/C19H24BrClO3SSi/c1-19(2,14-26(3,4)18-11-7-16(21)8-12-18)13-24-25(22,23)17-9-5-15(20)6-10-17/h5-12H,13-14H2,1-4H3
InChIKeyOVCOBQYKIOOEBB-UHFFFAOYSA-N
XLogP5.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.91
LogP ≤ 55.45
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

[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
[3-[(3-Chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate
CID 15448901

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The IUPAC name of [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate (CID 15448900) is [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The canonical SMILES for [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is CC(C)(COS(=O)(=O)c1ccc(Br)cc1)C[Si](C)(C)c1ccc(Cl)cc1.
What is the InChIKey of [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
The InChIKey is OVCOBQYKIOOEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrClO3SSi/c1-19(2,14-26(3,4)18-11-7-16(21)8-12-18)13-24-25(22,23)17-9-5-15(20)6-10-17/h5-12H,13-14H2,1-4H3.
What are the key properties of [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate?
[3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate has a molecular weight of 475.91 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)-dimethylsilyl]-2,2-dimethylpropyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 15448900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).