CAS RN: 864450-16-8
2,3,4,5,6-PENTAFLUOROPHENYL PHENYLMETHANESULFONATE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-195508
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 | Beijing | Inquiry |
864450-16-8 / (2,3,4,5,6-pentafluorophenyl) phenylmethanesulfonate
Basic Information
CAS
864450-16-8
Multi CAS
No
Molecular Formula
C13F5H7O3S
Molecular Weight
338.250000
Exact Mass
338.003606
InChI
InChI=1S/C13H7F5O3S/c14-8-9(15)11(17)13(12(18)10(8)16)21-22(19,20)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
CRXCGNNPJUBACD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
65.93
TPSA
43.37
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.5
Consensus LogP
3.23
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
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)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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