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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
312-30-1 / 1-fluoro-4-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
Basic Information
CAS
312-30-1
Multi CAS
No
Molecular Formula
C12F2H6N2O6S
Molecular Weight
344.250000
Exact Mass
343.991463
InChI
InChI=1S/C12H6F2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
KHAWDEWNXJIVCJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
71.56
TPSA
120.42
LogP / Solubility
WLOGP
2.61
MLOGP
2.32
XLogP3
2.6
Consensus LogP
2.51
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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
No
Log Kp (skin permeation)
-2.96
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
![CAS 312-20-9 1-Bromo-4-[(trifluoromethyl)sulfonyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/312-20-9.gif)
