Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
90141-51-8 / 1-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]sulfanylbenzene
Basic Information
CAS
90141-51-8
Multi CAS
No
Molecular Formula
C14F6H8S
Molecular Weight
322.270000
Exact Mass
322.025090
InChI
InChI=1S/C14H8F6S/c15-13(16,17)9-1-5-11(6-2-9)21-12-7-3-10(4-8-12)14(18,19)20/h1-8H
InChIKey
CVQSDGUQZODCKQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
67.01
TPSA
25.3000
LogP / Solubility
WLOGP
5.88
MLOGP
5.19
XLogP3
5.8
Consensus LogP
5.62
Log S (ESOL)
-5.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
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
No
Log Kp (skin permeation)
-0.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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