CAS RN: 444-31-5
o-Toluenesulfonyl fluoride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS444-31-5
- Purity/Analytical Methods: >99.0%
444-31-5 / 2-methylbenzenesulfonyl fluoride
Basic Information
CAS
444-31-5
Multi CAS
Yes
Molecular Formula
C7FH7O2S
Molecular Weight
174.190000
Exact Mass
174.015079
InChI
InChI=1S/C7H7FO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
InChIKey
SAERAINFZWAKGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.47
TPSA
34.14
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
2.1
Consensus LogP
1.73
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
