CAS RN: 66423-08-3
(S)-2-((Methylsulfonyl)oxy)propanoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS66423-08-3
- Purity/Analytical Methods: >99.0%
66423-08-3 / (2S)-2-methylsulfonyloxypropanoic acid
Basic Information
CAS
66423-08-3
Multi CAS
Yes
Molecular Formula
C4H8O5S
Molecular Weight
168.170000
Exact Mass
168.009245
InChI
InChI=1S/C4H8O5S/c1-3(4(5)6)9-10(2,7)8/h3H,1-2H3,(H,5,6)/t3-/m0/s1
InChIKey
LFMBKSRGQHUJKP-VKHMYHEASA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
33.03
TPSA
80.67
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.5
XLogP3
-0.4
Consensus LogP
-0.49
Log S (ESOL)
-0.33
Class (ESOL)
Very soluble
Log S (Ali)
-0.53
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.64
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)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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