CAS RN: 68555-75-9
tridecafluoro-N-(2-hydroxyethyl)-N-methylhexanesulphonamide
- Product code: SSC-178298
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 |
68555-75-9 / 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(2-hydroxyethyl)-N-methylhexane-1-sulfonamide
Basic Information
CAS
68555-75-9
Multi CAS
Yes
Molecular Formula
C9F13H8NO3S
Molecular Weight
457.210000
Exact Mass
457.001730
InChI
InChI=1S/C9H8F13NO3S/c1-23(2-3-24)27(25,26)9(21,22)7(16,17)5(12,13)4(10,11)6(14,15)8(18,19)20/h24H,2-3H2,1H3
InChIKey
UYIBZOUSVFOPJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
1
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.43
TPSA
57.61
LogP / Solubility
WLOGP
2.94
MLOGP
2.62
XLogP3
3.4
Consensus LogP
2.99
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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