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CAS 252873-46-4 (TRIFLUORO-M-TOLYL)ACETIC ACID molecular structure lightbox
CAS RN: 252873-46-4

(TRIFLUORO-M-TOLYL)ACETIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260109 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-121107
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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 252873-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

252873-46-4 / 3-phenoxybenzenesulfonyl chloride

Standard CAS: 252873-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252873-46-4
Multi CAS
No
Molecular Formula
C12H9ClO3S
Molecular Weight
268.720000
Exact Mass
267.996093
SMILES
C1=CC=C(C=C1)OC2=CC(=CC=C2)S(=O)(=O)Cl
InChI
InChI=1S/C12H9ClO3S/c13-17(14,15)12-8-4-7-11(9-12)16-10-5-2-1-3-6-10/h1-9H
InChIKey
JXJUPXKGJUPDHK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
66
TPSA
43.37

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.2
Consensus LogP
3.21
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.59
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)
-1.94

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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