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CAS 946-65-6 3-(TRIFLUOROMETHYLTHIO)BENZOIC ACID molecular structure lightbox
CAS RN: 946-65-6

3-(TRIFLUOROMETHYLTHIO)BENZOIC ACID

Product Availability

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 100g In stock Shanghai Inquiry
Batchno.20250113 10g In stock Shanghai Inquiry
Batchno.20251211 1g In stock Shanghai Inquiry
Batchno.20250507 250mg In stock Shanghai Inquiry
Batchno.20260520 25g In stock Shanghai Inquiry
Batchno.20250430 5g In stock Shanghai Inquiry
  • Product code: SSC-209710
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 946-65-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

946-65-6 / 3-(trifluoromethylsulfanyl)benzoic acid

Standard CAS: 946-65-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
946-65-6
Multi CAS
Yes
Molecular Formula
C8F3H5O2S
Molecular Weight
222.190000
Exact Mass
221.996235
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
IVGAPIVNQABETQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.31
TPSA
37.3

LogP / Solubility

WLOGP
3
MLOGP
2.64
XLogP3
3.2
Consensus LogP
2.95
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-1.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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