Pentafluoro-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-lambda6-sulfane

CAS No.：

Cat. No.: SC251326

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Product Name :Pentafluoro-[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-lambda6-sulfane

Cat. No.: :SC251326

Purity / Specification :—

CAS No. :2757085-77-9

MDL No. :—

Molecular Formula :C₁₃H₁₈BF₅O₃S

LogP :4.65

Molecular Weight :360.15

TPSA :28.7

Category :CRO / Contract Research

HSN Code :—

SMILES Code :B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)S(F)(F)(F)(F)F)OC

Melting Point :—

InChI Key : :XZIKFPQQYBDODL-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 360.1 Da

LogP ≤ 5✓ 4.65

HBD ≤ 5✓ 0

HBA ≤ 10✓ 8

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

66/100

Moderate — typical building block

Predicted LogP

4.65log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 28.7Å² · 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.