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CAS 228107-54-8 (2R)-2-hydroxy-3-[(triphenylmethyl)sulfanyl]propanoic acid molecular structure lightbox
CAS RN: 228107-54-8

(2R)-2-hydroxy-3-[(triphenylmethyl)sulfanyl]propanoic acid

  • Product code: SSC-111040
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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 228107-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

228107-54-8 / (2R)-2-hydroxy-3-tritylsulfanylpropanoic acid

Standard CAS: 228107-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228107-54-8
Multi CAS
No
Molecular Formula
C22H20O3S
Molecular Weight
364.500000
Exact Mass
364.113316
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)O
InChI
InChI=1S/C22H20O3S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16H2,(H,24,25)/t20-/m0/s1
InChIKey
QFDZZZLJDKSWSE-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
105.31
TPSA
57.53

LogP / Solubility

WLOGP
4.16
MLOGP
3.68
XLogP3
4.5
Consensus LogP
4.11
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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