Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
220227-21-4 / 2,4,5-trifluorobenzenesulfonyl chloride
Basic Information
CAS
220227-21-4
Multi CAS
No
Molecular Formula
C6H2ClF3O2S
Molecular Weight
230.590000
Exact Mass
229.941613
SMILES
C1=C(C(=CC(=C1F)S(=O)(=O)Cl)F)F
InChI
InChI=1S/C6H2ClF3O2S/c7-13(11,12)6-2-4(9)3(8)1-5(6)10/h1-2H
InChIKey
STCZWXXRRTWRSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.35
TPSA
34.14
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
2.2
Consensus LogP
2.01
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 66137-74-4
- Product Code: SSC-175782
