2,2,2-Trifluoroethyl 4-methylbenzenesulfonate

2,2,2-Trifluoroethyl 4-methylbenzenesulfonate

Cat. No.: PI433067

Product Details Other Identifiers Computed Properties
CAS 433-06-7
Purity 98%
Molecular Formula C9H9F3O3S
Molecular Weight 254.23
Molar Refractivity 50.58
Pubchem ID 67942
InChI Key IGKCQDUYZULGBM-UHFFFAOYSA-N
MDL Number MFCD00000443
Hydrogen Bond Donor Count 0.0
Hydrogen Bond Acceptor Count 6.0
Rotatable Bond Count 4
Topological Polar Surface Area 51.75 Ų
Heavy Atom Count 16
Aromatic Heavy Atoms Number 6
Fraction Csp3 0.33
Log Po/w (iLOGP) 2.34
Log Po/w (XLOGP3) 2.56
Log Po/w (WLOGP) 4.6
Log Po/w (MLOGP) 2.55
Log Po/w (SILICOS-IT) 2.09
Consensus Log Po/w 2.83
GI Absorption High
BBB Permeant Yes
P-gp Substrate No
CYP1A2Inhibitor Yes
CYP2C19Inhibitor Yes
CYP2C9Inhibitor No
CYP2D6Inhibitor No
CYP3A4Inhibitor No
Log Kp (Skin Permeation) -6.03 cm/s
Lipinski 0.0
Ghose None
Veber 0.0
Egan 0.0
Muegge 0.0
Bioavailability Score 0.55
PAINS 0.0 alert
Brenk 1.0 alert
Leadlikeness 0.0
Synthetic Accessibility 2.29

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