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CAS 889676-12-4 methylenebis(4,1-phenylene) bis(trifluoromethanesulfonate) molecular structure lightbox
CAS RN: 889676-12-4

methylenebis(4,1-phenylene) bis(trifluoromethanesulfonate)

  • Product code: SSC-200681
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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 889676-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

889676-12-4 / [4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]phenyl] trifluoromethanesulfonate

Standard CAS: 889676-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
889676-12-4
Multi CAS
No
Molecular Formula
C15F6H10O6S2
Molecular Weight
464.400000
Exact Mass
463.982299
InChI
InChI=1S/C15H10F6O6S2/c16-14(17,18)28(22,23)26-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)27-29(24,25)15(19,20)21/h1-8H,9H2
InChIKey
QDLVLFXYEUFYDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
86.9
TPSA
86.74

LogP / Solubility

WLOGP
3.73
MLOGP
3.32
XLogP3
5.3
Consensus LogP
4.12
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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