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CAS 80-42-2 propyl benzenesulphonate molecular structure lightbox
CAS RN: 80-42-2

propyl benzenesulphonate

  • Product code: SSC-188999
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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: ＞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 80-42-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

80-42-2 / propyl benzenesulfonate

Standard CAS: 80-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80-42-2
Multi CAS
Yes
Molecular Formula
C9H12O3S
Molecular Weight
200.260000
Exact Mass
200.050715
InChI
InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
OCNPXKLQSGAGKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
49.87
TPSA
43.37

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.66

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
1.5

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