CAS RN: 1146-39-0
4-NITRODIPHENYL SULFONE
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.20250616 | 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1146-39-0
- Purity/Analytical Methods: >99.0%
1146-39-0 / 1-(benzenesulfonyl)-4-nitrobenzene
4-Nitrophenyl phenyl sulfone | RefChem:526000 | 634-556-6
Basic Information
CAS
1146-39-0
Multi CAS
Yes
Molecular Formula
C12H9NO4S
Molecular Weight
263.270000
Exact Mass
263.025229
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H
InChIKey
OECHJYYZMSUILG-UHFFFAOYSA-N
Synonyms
4-Nitrophenyl phenyl sulfone
RefChem:526000
634-556-6
1-Nitro-4-(phenylsulfonyl)benzene
4-nitrodiphenyl sulfone
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
64.99
TPSA
77.28
LogP / Solubility
WLOGP
2.43
MLOGP
2.14
XLogP3
2.7
Consensus LogP
2.42
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
