CAS RN: 2126930-70-7
S-(fluoromethyl) benzenesulfonothioate
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251225 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS2126930-70-7
- Purity/Analytical Methods: >99.0%
2126930-70-7 / fluoromethylsulfanylsulfonylbenzene
Basic Information
CAS
2126930-70-7
Multi CAS
No
Molecular Formula
C7H7FO2S2
Molecular Weight
206.300000
Exact Mass
205.987150
SMILES
C1=CC=C(C=C1)S(=O)(=O)SCF
InChI
InChI=1S/C7H7FO2S2/c8-6-11-12(9,10)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
AIAODUGEDTYNTC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.19
TPSA
34.14
LogP / Solubility
WLOGP
2.04
MLOGP
1.79
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly 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)
-2.53
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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