CAS RN: 518990-79-9
5-Fluoro-2-(methylsulphonyl)nitrobenzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250131 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-158922
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: 0.1g, 0.25g, 1g, 5g
- 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.
518990-79-9 / 4-fluoro-1-methylsulfonyl-2-nitrobenzene
Basic Information
CAS
518990-79-9
Multi CAS
No
Molecular Formula
C7FH6NO4S
Molecular Weight
219.190000
Exact Mass
219.000157
InChI
InChI=1S/C7H6FNO4S/c1-14(12,13)7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey
DIUCTHUYGZNUJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
46.16
TPSA
77.28
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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