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

C11H16BF3O6SSi — CID 135029431

IUPAC[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H16BF3O6SSi/c1-20-8-5-7(12(16)17)6-9(10(8)23(2,3)4)21-22(18,19)11(13,14)15/h5-6,16-17H,1-4H3
InChIKeyMNTBFSTYXLZAEA-UHFFFAOYSA-N
MW372.20 g/mol
LogP0.15
Rot. Bonds5

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

[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid (PubChem CID 135029431) has the molecular formula C11H16BF3O6SSi and a molecular weight of 372.20 g/mol. Its IUPAC name is [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid
PubChem CID135029431
Molecular FormulaC11H16BF3O6SSi
Molecular Weight372.20 g/mol
Exact Mass372.05
IUPAC Name[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid
SMILESCOc1cc(B(O)O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C
InChIInChI=1S/C11H16BF3O6SSi/c1-20-8-5-7(12(16)17)6-9(10(8)23(2,3)4)21-22(18,19)11(13,14)15/h5-6,16-17H,1-4H3
InChIKeyMNTBFSTYXLZAEA-UHFFFAOYSA-N
XLogP0.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxy-5-(trifluoromethylsulfonyloxy)-4-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

3,5-Dimethoxyphenyl trifluoromethanesulfonate
CID 5044558
3-Methoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 11023933
4,5-Dimethoxy-2-(trimethylsilyl)phenyl Trifluoromethanesulfonate
CID 16120028
(2-Methoxy-4-(trifluoromethoxy)phenyl)boronic acid
CID 22490042
3-Methoxyphenyl trifluoromethanesulfonate
CID 565633
(4-Fluoro-3,5-dimethoxyphenyl)boronic acid
CID 22485600
2-Iodo-3-methoxyphenyl trifluoromethanesulfonate
CID 11372465
1-(Trifluoromethylsulfonyloxy)-2-(trimethylsilyl)-3,5-dimethoxybenzene
CID 101502085
(5-Methoxy-2-trimethylsilyl-phenyl) trifluoromethanesulfonate
CID 125494935
(3,6-Dimethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 12142246
(3,4-Dimethoxy-2-trimethylsilylphenyl) trifluoromethanesulfonate
CID 12182648
[2-[Tert-butyl(dimethyl)silyl]-3,5-bis(methoxymethoxy)phenyl] trifluoromethanesulfonate
CID 46837542

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid?
The IUPAC name of [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid (CID 135029431) is [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid.
What is the SMILES notation for [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid?
The canonical SMILES for [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid is COc1cc(B(O)O)cc(OS(=O)(=O)C(F)(F)F)c1[Si](C)(C)C.
What is the InChIKey of [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid?
The InChIKey is MNTBFSTYXLZAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BF3O6SSi/c1-20-8-5-7(12(16)17)6-9(10(8)23(2,3)4)21-22(18,19)11(13,14)15/h5-6,16-17H,1-4H3.
What are the key properties of [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid?
[3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid has a molecular weight of 372.20 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-(trifluoromethylsulfonyloxy)-4-trimethylsilylphenyl]boronic acid is sourced from PubChem (CID 135029431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).