CAS RN: 401892-82-8
3-(PENTAFLUOROSULFANYL)BENZONITRILE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: SSC-148227
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 | Shenzhen | Inquiry |
401892-82-8 / 3-(pentafluoro-lambda6-sulfanyl)benzonitrile
Basic Information
CAS
401892-82-8
Multi CAS
No
Molecular Formula
C7F5H4NS
Molecular Weight
229.170000
Exact Mass
228.998461
InChI
InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-3-1-2-6(4-7)5-13/h1-4H
InChIKey
SBTPAYUKMXEQMW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
42.55
TPSA
23.79
LogP / Solubility
WLOGP
4.22
MLOGP
3.71
XLogP3
4.9
Consensus LogP
4.28
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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