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CAS 1195931-66-8 Fluorescein Bis(trifluoromethanesulfonate) molecular structure lightbox
CAS RN: 1195931-66-8

Fluorescein Bis(trifluoromethanesulfonate)

  • Product code: SSC-020128
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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 1195931-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1195931-66-8 / [3-oxo-6'-(trifluoromethylsulfonyloxy)spiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate

3-Oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl bis(trifluoromethanesulfonate) | MFCD31706256 | Fluorescein Bis(trifluoromethanesulfonate)

Standard CAS: 1195931-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1195931-66-8
Multi CAS
No
Molecular Formula
C22H10F6O9S2
Molecular Weight
596.400000
Exact Mass
595.967043
SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)OS(=O)(=O)C(F)(F)F)OC5=C3C=CC(=C5)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C22H10F6O9S2/c23-21(24,25)38(30,31)36-11-5-7-15-17(9-11)34-18-10-12(37-39(32,33)22(26,27)28)6-8-16(18)20(15)14-4-2-1-3-13(14)19(29)35-20/h1-10H
InChIKey
PLBLHRSNJXRAJK-UHFFFAOYSA-N
Synonyms
3-Oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl bis(trifluoromethanesulfonate) MFCD31706256 Fluorescein Bis(trifluoromethanesulfonate) [3-oxo-6'-(trifluoromethylsulfonyloxy)spiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate SCHEMBL28503884

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
115.9
TPSA
122.27

LogP / Solubility

WLOGP
4.71
MLOGP
4.19
XLogP3
5.6
Consensus LogP
4.83
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-3.01

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
6

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