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CAS 349-83-7 2-(4-(TRIFLUOROMETHYL)PHENYLTHIO)ACETIC ACID molecular structure lightbox
CAS RN: 349-83-7

2-(4-(TRIFLUOROMETHYL)PHENYLTHIO)ACETIC ACID

  • Product code: SSC-141585
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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: 5g
  • 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 349-83-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

349-83-7 / 2-[3-(trifluoromethyl)phenyl]sulfanylacetic acid

Standard CAS: 349-83-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
349-83-7
Multi CAS
Yes
Molecular Formula
C9F3H7O2S
Molecular Weight
236.210000
Exact Mass
236.011885
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
YBUZSRSMQIEFBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.8
TPSA
37.3

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.9
Consensus LogP
2.77
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
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)
-2.11

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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