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CAS 7569-34-8 1-ethylsulfonyl-4-methyl-benzene molecular structure lightbox
CAS RN: 7569-34-8

1-ethylsulfonyl-4-methyl-benzene

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260214 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS7569-34-8
  • Purity/Analytical Methods: >99.0%
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7569-34-8 / 1-ethylsulfonyl-4-methylbenzene

Standard CAS: 7569-34-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7569-34-8
Multi CAS
Yes
Molecular Formula
C9H12O2S
Molecular Weight
184.260000
Exact Mass
184.055801
InChI
InChI=1S/C9H12O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKey
XBZQMVYXYKDYPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.91
TPSA
34.14

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
2.6
Consensus LogP
1.99
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.57

Drug-likeness / Medicinal Chemistry

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

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