![CAS 885279-13-0 5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885279-13-0.gif)
CAS RN: 885279-13-0
5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
- Product code: SSC-199413
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
885279-13-0 / 5-(trifluoromethoxy)-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
885279-13-0
Multi CAS
No
Molecular Formula
C10F3H5O3S
Molecular Weight
262.210000
Exact Mass
261.991150
InChI
InChI=1S/C10H5F3O3S/c11-10(12,13)16-6-1-2-7-5(3-6)4-8(17-7)9(14)15/h1-4H,(H,14,15)
InChIKey
XKONKDCQIVYHGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.47
TPSA
46.53
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
4
Consensus LogP
3.53
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
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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5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER
- CAS RN: 885279-16-3
- Product Code: SSC-199414
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![CAS 885279-16-3 5-TRIFLUOROMETHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/885279-16-3.gif)
