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CAS 109586-43-8 GOJIIZZUXJZZNC-UHFFFAOYSA-N molecular structure lightbox
CAS RN: 109586-43-8

GOJIIZZUXJZZNC-UHFFFAOYSA-N

  • Product code: SSC-010962
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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: ＞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 109586-43-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

109586-43-8 / (2-prop-2-enylphenyl) trifluoromethanesulfonate

2-Allylphenyl trifluoromethanesulfonate | 1,1,1-Trifluoromethanesulfonic Acid 2-(2-Propen-1-yl)phenyl Ester | Trifluoromethanesulfonic Acid 2-(2-Propen-1-yl)phenyl Ester

Standard CAS: 109586-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
109586-43-8
Multi CAS
No
Molecular Formula
C10H9F3O3S
Molecular Weight
266.240000
Exact Mass
266.022450
SMILES
C=CCC1=CC=CC=C1OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C10H9F3O3S/c1-2-5-8-6-3-4-7-9(8)16-17(14,15)10(11,12)13/h2-4,6-7H,1,5H2
InChIKey
GOJIIZZUXJZZNC-UHFFFAOYSA-N
Synonyms
2-Allylphenyl trifluoromethanesulfonate 1,1,1-Trifluoromethanesulfonic Acid 2-(2-Propen-1-yl)phenyl Ester Trifluoromethanesulfonic Acid 2-(2-Propen-1-yl)phenyl Ester starbld0007250 MFCD30741730

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
55.95
TPSA
43.37

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
3.7
Consensus LogP
2.89
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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