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CAS 202462-83-7 11-Tritylmercapto-undecanoic acid molecular structure lightbox
CAS RN: 202462-83-7

11-Tritylmercapto-undecanoic acid

  • Product code: SSC-095363
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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: 1g
  • 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 202462-83-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

202462-83-7 / 11-tritylsulfanylundecanoic acid

Standard CAS: 202462-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202462-83-7
Multi CAS
No
Molecular Formula
C30H36O2S
Molecular Weight
460.700000
Exact Mass
460.243602
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCCCCCCCCCC(=O)O
InChI
InChI=1S/C30H36O2S/c31-29(32)24-16-5-3-1-2-4-6-17-25-33-30(26-18-10-7-11-19-26,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-15,18-23H,1-6,16-17,24-25H2,(H,31,32)
InChIKey
JPSYGKLZPQMABW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
15
H-bond acceptors
2
H-bond donors
1
Molar refractivity
140.85
TPSA
37.3

LogP / Solubility

WLOGP
8.31
MLOGP
7.34
XLogP3
8.8
Consensus LogP
8.15
Log S (ESOL)
-7.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.37

Drug-likeness / Medicinal Chemistry

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

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