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: 5g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
428-76-2 / trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
Basic Information
CAS
428-76-2
Multi CAS
Yes
Molecular Formula
C3F6H2O4S2
Molecular Weight
280.200000
Exact Mass
279.929870
InChI
InChI=1S/C3H2F6O4S2/c4-2(5,6)14(10,11)1-15(12,13)3(7,8)9/h1H2
InChIKey
QBOFWVRRMVGXIG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
34.82
TPSA
68.28
LogP / Solubility
WLOGP
0.81
MLOGP
0.73
XLogP3
1.5
Consensus LogP
1.01
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
