CAS RN: 1996-51-6
4-AMINO-3-CHLOROBENZENESULFONYL FLUORIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250410 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS1996-51-6
- Purity/Analytical Methods: >99.0%
1996-51-6 / 4-amino-3-chlorobenzenesulfonyl fluoride
Basic Information
CAS
1996-51-6
Multi CAS
No
Molecular Formula
C6H5ClFNO2S
Molecular Weight
209.630000
Exact Mass
208.971355
SMILES
C1=CC(=C(C=C1S(=O)(=O)F)Cl)N
InChI
InChI=1S/C6H5ClFNO2S/c7-5-3-4(12(8,10)11)1-2-6(5)9/h1-3H,9H2
InChIKey
PYRUUCYNAXPEBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.16
TPSA
60.16
LogP / Solubility
WLOGP
1.58
MLOGP
1.39
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.88
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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- Product Code: starshine_CAS1997-85-9
- Purity/Analytical method: >99.0%
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