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CAS 87301-53-9 Tetrahydro-1-(phenylmethyl)-thiophenium hexafluorophosphate molecular structure lightbox
CAS RN: 87301-53-9

Tetrahydro-1-(phenylmethyl)-thiophenium hexafluorophosphate

  • Product code: SSC-197109
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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 87301-53-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

87301-53-9 / 1-benzylthiolan-1-ium hexafluorophosphate

Standard CAS: 87301-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
87301-53-9
Multi CAS
No
Molecular Formula
C11F6H15PS
Molecular Weight
324.270000
Exact Mass
324.053628
InChI
InChI=1S/C11H15S.F6P/c1-2-6-11(7-3-1)10-12-8-4-5-9-12;1-7(2,3,4,5)6/h1-3,6-7H,4-5,8-10H2;/q+1;-1
InChIKey
NLOSHQPXCGGWIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
70.05
TPSA
1.0000

LogP / Solubility

WLOGP
5.98
MLOGP
5.28
XLogP3
5.98
Consensus LogP
5.75
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.45

Drug-likeness / Medicinal Chemistry

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

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