CAS RN: 2154410-88-3
3-Bromo-2,4,6-trifluorobenzenesulfonyl chloride
- Product code: SSC-103250
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
2154410-88-3 / 3-bromo-2,4,6-trifluorobenzenesulfonyl chloride
Basic Information
CAS
2154410-88-3
Multi CAS
No
Molecular Formula
C6HBrClF3O2S
Molecular Weight
309.490000
Exact Mass
307.852130
SMILES
C1=C(C(=C(C(=C1F)Br)F)S(=O)(=O)Cl)F
InChI
InChI=1S/C6HBrClF3O2S/c7-4-2(9)1-3(10)6(5(4)11)14(8,12)13/h1H
InChIKey
MFYBTMZFHCBXPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.05
TPSA
34.14
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.9
Consensus LogP
2.72
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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