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CAS 223611-40-3 TRT-PEG4-OTOS molecular structure lightbox
CAS RN: 223611-40-3

TRT-PEG4-OTOS

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS223611-40-3
  • Purity/Analytical Methods: >99.0%
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223611-40-3 / 2-[2-[2-(2-trityloxyethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

Standard CAS: 223611-40-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223611-40-3
Multi CAS
No
Molecular Formula
C34H38O7S
Molecular Weight
590.700000
Exact Mass
590.233825
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C34H38O7S/c1-29-17-19-33(20-18-29)42(35,36)41-28-26-39-24-22-37-21-23-38-25-27-40-34(30-11-5-2-6-12-30,31-13-7-3-8-14-31)32-15-9-4-10-16-32/h2-20H,21-28H2,1H3
InChIKey
CCWDNEXQDCWBGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
18
H-bond acceptors
7
Molar refractivity
161.93
TPSA
80.29

LogP / Solubility

WLOGP
5.76
MLOGP
5.11
XLogP3
5.7
Consensus LogP
5.52
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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