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CAS 61778-79-8 5,5-(((Perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione) molecular structure lightbox
CAS RN: 61778-79-8

5,5-(((Perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione)

  • Product code: SSC-170715
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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 61778-79-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

61778-79-8 / 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione

Standard CAS: 61778-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
61778-79-8
Multi CAS
No
Molecular Formula
C31F6H14O8
Molecular Weight
628.400000
Exact Mass
628.059286
InChI
InChI=1S/C31H14F6O8/c32-30(33,34)29(31(35,36)37,15-1-5-17(6-2-15)42-19-9-11-21-23(13-19)27(40)44-25(21)38)16-3-7-18(8-4-16)43-20-10-12-22-24(14-20)28(41)45-26(22)39/h1-14H
InChIKey
GGBCYXPSMLFBEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
138.3
TPSA
105.2

LogP / Solubility

WLOGP
7.3
MLOGP
6.48
XLogP3
7.7
Consensus LogP
7.16
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-9.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.37

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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