CAS RN: 84672-48-0
2-Bromophenyl p-Toluenesulfonate
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: SSC-192238
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
84672-48-0 / (2-bromophenyl) 4-methylbenzenesulfonate
Basic Information
CAS
84672-48-0
Multi CAS
Yes
Molecular Formula
C13H11BRO3S
Molecular Weight
327.200000
Exact Mass
325.961230
InChI
InChI=1S/C13H11BrO3S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h2-9H,1H3
InChIKey
ZXJVRRGBOXUFSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.13
TPSA
43.37
LogP / Solubility
WLOGP
3.53
MLOGP
3.12
XLogP3
4.1
Consensus LogP
3.58
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21
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
