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CAS 20020-27-3 2-PHENYLETHYLMETHANESULPHONATE molecular structure lightbox
CAS RN: 20020-27-3

2-PHENYLETHYLMETHANESULPHONATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260214 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-094238
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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 20020-27-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

20020-27-3 / 2-phenylethyl methanesulfonate

Standard CAS: 20020-27-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20020-27-3
Multi CAS
No
Molecular Formula
C9H12O3S
Molecular Weight
200.260000
Exact Mass
200.050715
SMILES
CS(=O)(=O)OCCC1=CC=CC=C1
InChI
InChI=1S/C9H12O3S/c1-13(10,11)12-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
NCLPKLKVZDQOFW-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
50.94
TPSA
43.37

LogP / Solubility

WLOGP
1.21
MLOGP
1.06
XLogP3
1.6
Consensus LogP
1.29
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
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)
-3.09

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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