trimethylsilyl 4-bromobenzenesulfonate

C9H13BrO3SSi — CID 12904040

IUPACtrimethylsilyl 4-bromobenzenesulfonate
SMILESC[Si](C)(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H13BrO3SSi/c1-15(2,3)13-14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3
InChIKeySWYSBXLTNBLTLF-UHFFFAOYSA-N
MW309.26 g/mol
LogP2.99
Rot. Bonds3

About trimethylsilyl 4-bromobenzenesulfonate

trimethylsilyl 4-bromobenzenesulfonate (PubChem CID 12904040) has the molecular formula C9H13BrO3SSi and a molecular weight of 309.26 g/mol. Its IUPAC name is trimethylsilyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Nametrimethylsilyl 4-bromobenzenesulfonate
PubChem CID12904040
Molecular FormulaC9H13BrO3SSi
Molecular Weight309.26 g/mol
Exact Mass307.95
IUPAC Nametrimethylsilyl 4-bromobenzenesulfonate
SMILESC[Si](C)(C)OS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C9H13BrO3SSi/c1-15(2,3)13-14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3
InChIKeySWYSBXLTNBLTLF-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze trimethylsilyl 4-bromobenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 4-bromobenzenesulfonate?
The IUPAC name of trimethylsilyl 4-bromobenzenesulfonate (CID 12904040) is trimethylsilyl 4-bromobenzenesulfonate.
What is the SMILES notation for trimethylsilyl 4-bromobenzenesulfonate?
The canonical SMILES for trimethylsilyl 4-bromobenzenesulfonate is C[Si](C)(C)OS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of trimethylsilyl 4-bromobenzenesulfonate?
The InChIKey is SWYSBXLTNBLTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO3SSi/c1-15(2,3)13-14(11,12)9-6-4-8(10)5-7-9/h4-7H,1-3H3.
What are the key properties of trimethylsilyl 4-bromobenzenesulfonate?
trimethylsilyl 4-bromobenzenesulfonate has a molecular weight of 309.26 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 4-bromobenzenesulfonate is sourced from PubChem (CID 12904040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).