![CAS 1620482-22-5 Methanesulfonic acid, 1,1,1-trifluoro-, 1,1′-benzo[1,2-b:4,5-b’]dithiophene-4,8-diyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1620482-22-5.gif)
CAS RN: 1620482-22-5
Methanesulfonic acid, 1,1,1-trifluoro-, 1,1′-benzo[1,2-b:4,5-b’]dithiophene-4,8-diyl ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1620482-22-5
- Purity/Analytical Methods: >99.0%
1620482-22-5 / [4-(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiol-8-yl] trifluoromethanesulfonate
Basic Information
CAS
1620482-22-5
Multi CAS
No
Molecular Formula
C12H4F6O6S4
Molecular Weight
486.400000
Exact Mass
485.879492
SMILES
C1=CSC2=C(C3=C(C(=C21)OS(=O)(=O)C(F)(F)F)SC=C3)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C12H4F6O6S4/c13-11(14,15)27(19,20)23-7-5-1-3-25-9(5)8(6-2-4-26-10(6)7)24-28(21,22)12(16,17)18/h1-4H
InChIKey
DKRGDNORLDURND-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
88.41
TPSA
86.74
LogP / Solubility
WLOGP
4.57
MLOGP
4.06
XLogP3
5.5
Consensus LogP
4.71
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
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
2.5
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