![CAS 159896-31-8 1-[3-(Pentafluorosulphanyl)phenyl]ethan-1-one, 3-Acetylphenylsulphur pentafluoride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/159896-31-8.gif)
CAS RN: 159896-31-8
1-[3-(Pentafluorosulphanyl)phenyl]ethan-1-one, 3-Acetylphenylsulphur pentafluoride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260101 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS159896-31-8
- Purity/Analytical Methods: >99.0%
159896-31-8 / 1-[3-(pentafluoro-lambda6-sulfanyl)phenyl]ethanone
Basic Information
CAS
159896-31-8
Multi CAS
No
Molecular Formula
C8H7F5OS
Molecular Weight
246.200000
Exact Mass
246.013777
SMILES
CC(=O)C1=CC(=CC=C1)S(F)(F)(F)(F)F
InChI
InChI=1S/C8H7F5OS/c1-6(14)7-3-2-4-8(5-7)15(9,10,11,12)13/h2-5H,1H3
InChIKey
GUYKQTMZBIAURU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
47.84
TPSA
17.07
LogP / Solubility
WLOGP
4.55
MLOGP
4.01
XLogP3
5.2
Consensus LogP
4.59
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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