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CAS 895-45-4 2-[[4-(TRIFLUOROMETHYL)PHENYL]THIO] BENZOIC ACID molecular structure lightbox
CAS RN: 895-45-4

2-[[4-(TRIFLUOROMETHYL)PHENYL]THIO] BENZOIC ACID

  • Product code: SSC-201495
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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: ≥95%
  • 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 895-45-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

895-45-4 / 2-[4-(trifluoromethyl)phenyl]sulfanylbenzoic acid

Standard CAS: 895-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
895-45-4
Multi CAS
Yes
Molecular Formula
C14F3H9O2S
Molecular Weight
298.280000
Exact Mass
298.027535
InChI
InChI=1S/C14H9F3O2S/c15-14(16,17)9-5-7-10(8-6-9)20-12-4-2-1-3-11(12)13(18)19/h1-8H,(H,18,19)
InChIKey
CXYQQXOGXPPFGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.97
TPSA
37.3

LogP / Solubility

WLOGP
4.55
MLOGP
4.02
XLogP3
4.4
Consensus LogP
4.32
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.31

Drug-likeness / Medicinal Chemistry

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

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