CAS RN: 56447-54-2
4-Chloro-5-(chlorosulfonyl)-2-fluorobenzoic acid
- Product code: SSC-164406
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 | Beijing | Inquiry |
56447-54-2 / 2-chloro-5-chlorosulfonyl-4-fluorobenzoic acid
Basic Information
CAS
56447-54-2
Multi CAS
Yes
Molecular Formula
C7H3CL2FO4S
Molecular Weight
273.060000
Exact Mass
271.911313
InChI
InChI=1S/C7H3Cl2FO4S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2H,(H,11,12)
InChIKey
YMIBTQKARVYVLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.41
TPSA
71.44
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.05
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.89
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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