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CAS 33462-80-5 (3-Chloropropyl)diphenylsulfonium Tetrafluoroborate molecular structure lightbox
CAS RN: 33462-80-5

(3-Chloropropyl)diphenylsulfonium Tetrafluoroborate

  • Product code: SSC-139529
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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 33462-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

33462-80-5 / 3-chloropropyl(diphenyl)sulfanium tetrafluoroborate

Standard CAS: 33462-80-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
33462-80-5
Multi CAS
Yes
Molecular Formula
C15H16BCLF4S
Molecular Weight
350.600000
Exact Mass
350.069042
InChI
InChI=1S/C15H16ClS.BF4/c16-12-7-13-17(14-8-3-1-4-9-14)15-10-5-2-6-11-15;2-1(3,4)5/h1-6,8-11H,7,12-13H2;/q+1;-1
InChIKey
AVYMGNNILZYVOV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
87.17
TPSA
1.0000

LogP / Solubility

WLOGP
5.65
MLOGP
4.99
XLogP3
5.65
Consensus LogP
5.43
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

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

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