[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

CAS No.：

Cat. No.: SC261712

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Product Name :[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate

Cat. No.: :SC261712

Purity / Specification :—

CAS No. :115314-17-5

MDL No. :—

Molecular Formula :C₉H₉NO₆S

LogP :0.70

Molecular Weight :259.23

TPSA :110.0

Category :Drug Discovery

HSN Code :—

SMILES Code :O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1

Melting Point :—

InChI Key : :AIHIHVZYAAMDPM-MRVPVSSYSA-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✓ 259.2 Da

LogP ≤ 5✓ 0.70

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

73/100

Good drug-like profile

Predicted LogP

0.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 110.0Å² · 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.