![CAS 229956-98-3 5-[5-(TRIFLUOROMETHYL)ISOXAZOL-3-YL]THIOPHENE-2-SULFONYL CHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/229956-98-3.gif)
CAS RN: 229956-98-3
5-[5-(TRIFLUOROMETHYL)ISOXAZOL-3-YL]THIOPHENE-2-SULFONYL CHLORIDE
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.20250923 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS229956-98-3
- Purity/Analytical Methods: >99.0%
229956-98-3 / 5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-sulfonyl chloride
Basic Information
CAS
229956-98-3
Multi CAS
No
Molecular Formula
C8H3ClF3NO3S2
Molecular Weight
317.700000
Exact Mass
316.919498
SMILES
C1=C(SC(=C1)S(=O)(=O)Cl)C2=NOC(=C2)C(F)(F)F
InChI
InChI=1S/C8H3ClF3NO3S2/c9-18(14,15)7-2-1-5(17-7)4-3-6(16-13-4)8(10,11)12/h1-3H
InChIKey
TWGONVLMWWEOFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
57.86
TPSA
60.17
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3
Consensus LogP
3.1
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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