![CAS 748187-71-5 [1-(4-TRIFLUOROMETHYLPHENYL)-1-TOSYL]METHYL ISOCYANIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/748187-71-5.gif)
CAS RN: 748187-71-5
[1-(4-TRIFLUOROMETHYLPHENYL)-1-TOSYL]METHYL ISOCYANIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS748187-71-5
- Purity/Analytical Methods: >99.0%
748187-71-5 / 1-[isocyano-[4-(trifluoromethyl)phenyl]methyl]sulfonyl-4-methylbenzene
Basic Information
CAS
748187-71-5
Multi CAS
No
Molecular Formula
C16F3H12NO2S
Molecular Weight
339.300000
Exact Mass
339.054084
InChI
InChI=1S/C16H12F3NO2S/c1-11-3-9-14(10-4-11)23(21,22)15(20-2)12-5-7-13(8-6-12)16(17,18)19/h3-10,15H,1H3
InChIKey
SHUAFBBGLMPJLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
79.15
TPSA
38.5
LogP / Solubility
WLOGP
4.41
MLOGP
3.89
XLogP3
3.9
Consensus LogP
4.07
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.66
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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