[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid

C10H13BBrF3O5SSi — CID 135029430

IUPAC[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid
SMILESC[Si](C)(C)c1cc(B(O)O)cc(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13BBrF3O5SSi/c1-22(2,3)8-5-6(11(16)17)4-7(12)9(8)20-21(18,19)10(13,14)15/h4-5,16-17H,1-3H3
InChIKeyUMJXQGUEKDZIOW-UHFFFAOYSA-N
MW421.07 g/mol
LogP0.90
Rot. Bonds4

About [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid

[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid (PubChem CID 135029430) has the molecular formula C10H13BBrF3O5SSi and a molecular weight of 421.07 g/mol. Its IUPAC name is [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid
PubChem CID135029430
Molecular FormulaC10H13BBrF3O5SSi
Molecular Weight421.07 g/mol
Exact Mass419.95
IUPAC Name[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid
SMILESC[Si](C)(C)c1cc(B(O)O)cc(Br)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13BBrF3O5SSi/c1-22(2,3)8-5-6(11(16)17)4-7(12)9(8)20-21(18,19)10(13,14)15/h4-5,16-17H,1-3H3
InChIKeyUMJXQGUEKDZIOW-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.07
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

(6-trimethylsilylcyclohexa-1,5-dien-3-yn-1-yl) trifluoromethanesulfonate
CID 122376066
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
[2,4-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 56953950
[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
CID 102412465
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
(2-trimethylsilylphenyl) trifluoromethanesulfonate;dihydrofluoride
CID 158690774
cesium;hydride;(2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 174845505
(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
CID 171520491
(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
CID 86184197
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-(trifluoromethylsulfonyloxy)-2,5-bis(trimethylsilyl)phenyl] trifluoromethanesulfonate
CID 172787680
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid?
The IUPAC name of [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid (CID 135029430) is [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid.
What is the SMILES notation for [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid?
The canonical SMILES for [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid is C[Si](C)(C)c1cc(B(O)O)cc(Br)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid?
The InChIKey is UMJXQGUEKDZIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BBrF3O5SSi/c1-22(2,3)8-5-6(11(16)17)4-7(12)9(8)20-21(18,19)10(13,14)15/h4-5,16-17H,1-3H3.
What are the key properties of [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid?
[3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid has a molecular weight of 421.07 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(trifluoromethylsulfonyloxy)-5-trimethylsilylphenyl]boronic acid is sourced from PubChem (CID 135029430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).