CAS RN: 152873-78-4
1,4-Naphthalenebis(trifluoromethanesulfonate)
- Product code: SSC-062540
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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Hong Kong | Inquiry |
152873-78-4 / [4-(trifluoromethylsulfonyloxy)naphthalen-1-yl] trifluoromethanesulfonate
Basic Information
CAS
152873-78-4
Multi CAS
No
Molecular Formula
C12H6F6O6S2
Molecular Weight
424.300000
Exact Mass
423.950999
SMILES
C1=CC=C2C(=C1)C(=CC=C2OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C12H6F6O6S2/c13-11(14,15)25(19,20)23-9-5-6-10(8-4-2-1-3-7(8)9)24-26(21,22)12(16,17)18/h1-6H
InChIKey
WUQONKZHJZYVAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
75.15
TPSA
86.74
LogP / Solubility
WLOGP
3.3
MLOGP
2.93
XLogP3
4.7
Consensus LogP
3.64
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.97
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
