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CAS 21172-43-0 Methanesulfonic acid 3-(3-trifluoroMethylphenyl)propyl ester molecular structure lightbox
CAS RN: 21172-43-0

Methanesulfonic acid 3-(3-trifluoroMethylphenyl)propyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS21172-43-0
  • Purity/Analytical Methods: >99.0%
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21172-43-0 / 3-[3-(trifluoromethyl)phenyl]propyl methanesulfonate

Standard CAS: 21172-43-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21172-43-0
Multi CAS
No
Molecular Formula
C11H13F3O3S
Molecular Weight
282.280000
Exact Mass
282.053750
SMILES
CS(=O)(=O)OCCCC1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C11H13F3O3S/c1-18(15,16)17-7-3-5-9-4-2-6-10(8-9)11(12,13)14/h2,4,6,8H,3,5,7H2,1H3
InChIKey
UUMKCYVXQLVAHM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
60.56
TPSA
43.37

LogP / Solubility

WLOGP
2.61
MLOGP
2.31
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-2.59

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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