CAS RN: 771468-53-2
2-(4-fluorophenyl)ethanesulfonic acid
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS771468-53-2
- Purity/Analytical Methods: >99.0%
771468-53-2 / 2-(4-fluorophenyl)ethanesulfonic acid
Basic Information
CAS
771468-53-2
Multi CAS
No
Molecular Formula
C8FH9O3S
Molecular Weight
204.220000
Exact Mass
204.025643
InChI
InChI=1S/C8H9FO3S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-4H,5-6H2,(H,10,11,12)
InChIKey
PNIKRMYUGJUQJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.52
TPSA
54.37
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately 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)
-3.07
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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