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CAS 85567-51-7 2-(2-thienyl)ethyl benzenesulphonate molecular structure lightbox
CAS RN: 85567-51-7

2-(2-thienyl)ethyl benzenesulphonate

  • Product code: SSC-194007
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 0.05g, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 85567-51-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 3 In Stock Shanghai Inquiry
1g ≥97% 3 In Stock Shenzhen Inquiry
0.25g -- 2 In Stock Shenzhen Inquiry
0.25g ≥97% 2 In Stock Hong Kong Inquiry
0.05g -- 0 Out of Stock Hong Kong Inquiry
0.05g ≥97% 0 Out of Stock Shanghai Inquiry
0.1g -- 0 Out of Stock Shanghai Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry

85567-51-7 / 2-thiophen-2-ylethyl benzenesulfonate

Standard CAS: 85567-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85567-51-7
Multi CAS
No
Molecular Formula
C12H12O3S2
Molecular Weight
268.400000
Exact Mass
268.022787
InChI
InChI=1S/C12H12O3S2/c13-17(14,12-6-2-1-3-7-12)15-9-8-11-5-4-10-16-11/h1-7,10H,8-9H2
InChIKey
SXYFRONLEKYUEC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
67.6
TPSA
43.37

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.9
Consensus LogP
2.66
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

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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