CAS RN: 850623-65-3
POTASSIUM (2-METHYLSULFONYLPHENYL)TRIFLUOROBORATE
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS850623-65-3
- Purity/Analytical Methods: >99.0%
850623-65-3 / potassium trifluoro-(2-methylsulfonylphenyl)boranuide
Basic Information
CAS
850623-65-3
Multi CAS
Yes
Molecular Formula
BC7F3H7KO2S
Molecular Weight
262.100000
Exact Mass
261.984897
InChI
InChI=1S/C7H7BF3O2S.K/c1-14(12,13)7-5-3-2-4-6(7)8(9,10)11;/h2-5H,1H3;/q-1;+1
InChIKey
XWXDHUNDHNZMGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.26
TPSA
34.14
LogP / Solubility
WLOGP
-1.85
MLOGP
-1.62
XLogP3
-1.85
Consensus LogP
-1.77
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-5.63
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
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