CAS RN: 66107-30-0
4-Bromophenyl triflate
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS66107-30-0
- Purity/Analytical Methods: >99.0%
66107-30-0 / (4-bromophenyl) trifluoromethanesulfonate
Basic Information
CAS
66107-30-0
Multi CAS
No
Molecular Formula
BC7H4O3Rf3S
Molecular Weight
305.070000
Exact Mass
303.901660
InChI
InChI=1S/C7H4BrF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
InChIKey
UNYUEWLAYXLXHK-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
3
Molar refractivity
49.74
TPSA
43.37
LogP / Solubility
WLOGP
2.68
MLOGP
2.37
XLogP3
3.4
Consensus LogP
2.82
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
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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