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CAS 1239588-09-0 methyl 3-(2-(2-(2-(tosyloxy)ethoxy)ethoxy)ethoxy)propanoate molecular structure lightbox
CAS RN: 1239588-09-0

methyl 3-(2-(2-(2-(tosyloxy)ethoxy)ethoxy)ethoxy)propanoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250520 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1239588-09-0
  • Purity/Analytical Methods: >99.0%
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1239588-09-0 / methyl 3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 1239588-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1239588-09-0
Multi CAS
No
Molecular Formula
C17H26O8S
Molecular Weight
390.500000
Exact Mass
390.134839
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCC(=O)OC
InChI
InChI=1S/C17H26O8S/c1-15-3-5-16(6-4-15)26(19,20)25-14-13-24-12-11-23-10-9-22-8-7-17(18)21-2/h3-6H,7-14H2,1-2H3
InChIKey
YHLPCWBPMJZTKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
14
H-bond acceptors
8
Molar refractivity
93.41
TPSA
97.36

LogP / Solubility

WLOGP
1.31
MLOGP
1.18
XLogP3
1
Consensus LogP
1.16
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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