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CAS 50397-64-3 METHYL P-TOLUENESULPHONYLACETATE molecular structure lightbox
CAS RN: 50397-64-3

METHYL P-TOLUENESULPHONYLACETATE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250803 250mg / 1g / 5g / 25g Confirm by inquiry Shandong 5-7 business days Inquiry
  • Product code: starshine_CAS50397-64-3
  • Purity/Analytical Methods: >99.0%
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50397-64-3 / methyl 2-(4-methylphenyl)sulfonylacetate

Standard CAS: 50397-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
50397-64-3
Multi CAS
No
Molecular Formula
C10H12O4S
Molecular Weight
228.270000
Exact Mass
228.045630
InChI
InChI=1S/C10H12O4S/c1-8-3-5-9(6-4-8)15(12,13)7-10(11)14-2/h3-6H,7H2,1-2H3
InChIKey
JMUZMDKWJWSBCU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.25
TPSA
60.44

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
1.4
Consensus LogP
1.06
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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