(4-methylsulfonyloxyphenyl)boronic acid
CAS No.：
Cat. No.: SC25968
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Product Name :(4-methylsulfonyloxyphenyl)boronic acid
Cat. No.: :SC25968
Purity / Specification :—
CAS No. :957035-04-0
MDL No. :MFCD0947586
Molecular Formula :C7H9BO5S
LogP :-1.30
Molecular Weight :216.01
TPSA :92.2
Category :Building Blocks
HSN Code :—
SMILES Code :B(C1=CC=C(C=C1)OS(=O)(=O)C)(O)O
Melting Point :—
InChI Key : :OCARLQIMSVDSQE-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 216.0 Da
LogP ≤ 5✓ -1.30
HBD ≤ 5✓ 2
HBA ≤ 10✓ 5
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i57/100
Moderate — typical building block
Predicted LogP
i-1.30log units
Hydrophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS− unlikely
TPSA 92.2Ų · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−
Requires experimental confirmation.
⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.