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CAS 129922-49-2 2-[(Trifluoromethyl)sulfinyl]-1,1′-biphenyl molecular structure lightbox
CAS RN: 129922-49-2

2-[(Trifluoromethyl)sulfinyl]-1,1′-biphenyl

  • Product code: SSC-036692
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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 129922-49-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

129922-49-2 / 1-phenyl-2-(trifluoromethylsulfinyl)benzene

Standard CAS: 129922-49-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129922-49-2
Multi CAS
No
Molecular Formula
C13H9F3OS
Molecular Weight
270.270000
Exact Mass
270.032621
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2S(=O)C(F)(F)F
InChI
InChI=1S/C13H9F3OS/c14-13(15,16)18(17)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
InChIKey
CLDLXLKMMYJIEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
64.34
TPSA
17.07

LogP / Solubility

WLOGP
3.98
MLOGP
3.51
XLogP3
3.8
Consensus LogP
3.76
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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