3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane

C15H25BrO3SSi — CID 58452894

IUPAC3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H25BrO3SSi/c1-15(2,3)21(4,5)19-11-6-12-20(17,18)14-9-7-13(16)8-10-14/h7-10H,6,11-12H2,1-5H3
InChIKeyZMZWUHJFXMQTAB-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.63
Rot. Bonds6

About 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane

3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane (PubChem CID 58452894) has the molecular formula C15H25BrO3SSi and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane
PubChem CID58452894
Molecular FormulaC15H25BrO3SSi
Molecular Weight393.42 g/mol
Exact Mass392.05
IUPAC Name3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H25BrO3SSi/c1-15(2,3)21(4,5)19-11-6-12-20(17,18)14-9-7-13(16)8-10-14/h7-10H,6,11-12H2,1-5H3
InChIKeyZMZWUHJFXMQTAB-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane (CID 58452894) is 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane?
The InChIKey is ZMZWUHJFXMQTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrO3SSi/c1-15(2,3)21(4,5)19-11-6-12-20(17,18)14-9-7-13(16)8-10-14/h7-10H,6,11-12H2,1-5H3.
What are the key properties of 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane?
3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane has a molecular weight of 393.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfonylpropoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58452894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).