3-phenylbenzenesulfonyl chloride
CAS No.：
Cat. No.: SC23265
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Product Name :3-phenylbenzenesulfonyl chloride
Cat. No.: :SC23265
Purity / Specification :—
CAS No. :65685-01-0
MDL No. :MFCD0163188
Molecular Formula :C12H9ClO2S
LogP :4.00
Molecular Weight :252.71
TPSA :42.5
Category :Building Blocks
HSN Code :—
SMILES Code :O=S(=O)(Cl)c1cccc(-c2ccccc2)c1
Melting Point :—
InChI Key : :LKSVJXWZVULUDA-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✓ 252.7 Da
LogP ≤ 5✓ 4.00
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i4.00log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 42.5Ų · 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.