![CAS 1800430-79-8 6-(TrifluoroMethyl)benzo[b]thiophen-3(2H)-one 1,1-Dioxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12673164.gif)
CAS RN: 1800430-79-8
6-(TrifluoroMethyl)benzo[b]thiophen-3(2H)-one 1,1-Dioxide
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-080445
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 3
- 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.
1800430-79-8 / 1,1-dioxo-6-(trifluoromethyl)-1-benzothiophen-3-one
Basic Information
CAS
1800430-79-8
Multi CAS
No
Molecular Formula
C9H5F3O3S
Molecular Weight
250.200000
Exact Mass
249.991150
SMILES
C1C(=O)C2=C(S1(=O)=O)C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C9H5F3O3S/c10-9(11,12)5-1-2-6-7(13)4-16(14,15)8(6)3-5/h1-3H,4H2
InChIKey
YDLNWYLUDUKXMY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
Molar refractivity
47.83
TPSA
51.21
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.6
Consensus LogP
1.59
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Applications of CAS 1800430-79-8
This compound is commonly used in general chemistry research and laboratory applications. Starshine Chemical supplies CAS 1800430-79-8 for R&D and pilot-scale use, with flexible pack sizes and purity grades available.
Storage & Handling
Storage: Keep the container tightly closed in a cool, dry and well-ventilated place. For detailed hazard, storage and transport information, request the SDS (Safety Data Sheet) with your inquiry.
Quotation & Packaging
Prices are confirmed by inquiry. Request a quote for current pricing, minimum order quantity (MOQ) and lead time. The pack sizes listed on this page are reference options; custom pack sizes and bulk quantities are available on request.
Quality & Compliance
Specifications and purity shown on this page are based on batch records. A Certificate of Analysis (COA) is available on request. For research and further manufacturing use only — not for direct human or therapeutic use.
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