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CAS 137564-70-6 14-(R,S)-TOSYLOXY-6-THIAHEPTADECANOIC ACID BENZYL ESTER molecular structure lightbox
CAS RN: 137564-70-6

14-(R,S)-TOSYLOXY-6-THIAHEPTADECANOIC ACID BENZYL ESTER

  • Product code: SSC-047301
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 137564-70-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

137564-70-6 / benzyl 5-[8-(4-methylphenyl)sulfonyloxyundecylsulfanyl]pentanoate

Standard CAS: 137564-70-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137564-70-6
Multi CAS
No
Molecular Formula
C30H44O5S2
Molecular Weight
548.800000
Exact Mass
548.263017
SMILES
CCCC(CCCCCCCSCCCCC(=O)OCC1=CC=CC=C1)OS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C30H44O5S2/c1-3-14-28(35-37(32,33)29-21-19-26(2)20-22-29)17-10-5-4-6-12-23-36-24-13-11-18-30(31)34-25-27-15-8-7-9-16-27/h7-9,15-16,19-22,28H,3-6,10-14,17-18,23-25H2,1-2H3
InChIKey
GEMILMKCNKPVLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
20
H-bond acceptors
6
Molar refractivity
153.26
TPSA
69.67

LogP / Solubility

WLOGP
7.86
MLOGP
6.96
XLogP3
8.1
Consensus LogP
7.64
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-9.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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