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CAS 139725-20-5 propane-2,2-diylbis(4,1-phenylene) bis(trifluoromethanesulfonate) molecular structure lightbox
CAS RN: 139725-20-5

propane-2,2-diylbis(4,1-phenylene) bis(trifluoromethanesulfonate)

  • Product code: SSC-050300
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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: ＞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 139725-20-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

139725-20-5 / [4-[2-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate

Standard CAS: 139725-20-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139725-20-5
Multi CAS
No
Molecular Formula
C17H14F6O6S2
Molecular Weight
492.400000
Exact Mass
492.013599
SMILES
CC(C)(C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C17H14F6O6S2/c1-15(2,11-3-7-13(8-4-11)28-30(24,25)16(18,19)20)12-5-9-14(10-6-12)29-31(26,27)17(21,22)23/h3-10H,1-2H3
InChIKey
JBZAWUXTXDAWOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
96.22
TPSA
86.74

LogP / Solubility

WLOGP
4.47
MLOGP
3.97
XLogP3
6.2
Consensus LogP
4.88
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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