2-hydroxy-2-oxido-3-(trifluoromethylsulfinyl)aziridin-1-ium 1-oxide

CAS No.：

Cat. No.: SC24810

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Product Name :2-hydroxy-2-oxido-3-(trifluoromethylsulfinyl)aziridin-1-ium 1-oxide

Cat. No.: :SC24810

Purity / Specification :—

CAS No. :1616682-58-6

MDL No. :—

Molecular Formula :C₇H₄F₃NO₄S

LogP :1.93

Molecular Weight :255.17

TPSA :80.4

Category :Agrochemicals

HSN Code :—

SMILES Code :O=[N+]([O-])c1cc(S(=O)C(F)(F)F)ccc1O

Melting Point :—

InChI Key : :MZYCMRVVGLHDQZ-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✓ 255.2 Da

LogP ≤ 5✓ 1.93

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

89/100

Excellent drug-like profile

Predicted LogP

1.93log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 80.4Å² · 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.