CAS RN: 220227-84-9
3-(Trifluoromethoxy)benzenesulfonyl Chloride
- Product code: SSC-105939
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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
220227-84-9 / 3-(trifluoromethoxy)benzenesulfonyl chloride
Basic Information
CAS
220227-84-9
Multi CAS
No
Molecular Formula
C7H4ClF3O3S
Molecular Weight
260.620000
Exact Mass
259.952177
SMILES
C1=CC(=CC(=C1)S(=O)(=O)Cl)OC(F)(F)F
InChI
InChI=1S/C7H4ClF3O3S/c8-15(12,13)6-3-1-2-5(4-6)14-7(9,10)11/h1-4H
InChIKey
DODDSXTWDSJCDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
46.16
TPSA
43.37
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
XLogP3
2.9
Consensus LogP
2.54
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly 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)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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