CAS RN: 2088829-06-3
3-(Fluorosulfonyl)-5-((trimethylsilyl)ethynyl)benzoic acid >=95%
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2088829-06-3
- Purity/Analytical Methods: >99.0%
2088829-06-3 / 3-fluorosulfonyl-5-(2-trimethylsilylethynyl)benzoic acid
Basic Information
CAS
2088829-06-3
Multi CAS
No
Molecular Formula
C12H13FO4SSi
Molecular Weight
300.380000
Exact Mass
300.028785
SMILES
C[Si](C)(C)C#CC1=CC(=CC(=C1)S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C12H13FO4SSi/c1-19(2,3)5-4-9-6-10(12(14)15)8-11(7-9)18(13,16)17/h6-8H,1-3H3,(H,14,15)
InChIKey
CNXMDAYMSVWYAS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.92
TPSA
71.44
LogP / Solubility
WLOGP
2.27
MLOGP
2.01
XLogP3
2.27
Consensus LogP
2.18
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.94
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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