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CAS 2044705-00-0 5-methoxy-2-(methylsulfonyl)benzonitrile molecular structure lightbox
CAS RN: 2044705-00-0

5-methoxy-2-(methylsulfonyl)benzonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250406 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2044705-00-0
  • Purity/Analytical Methods: >99.0%
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2044705-00-0 / 5-methoxy-2-methylsulfonylbenzonitrile

Standard CAS: 2044705-00-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2044705-00-0
Multi CAS
No
Molecular Formula
C9H9NO3S
Molecular Weight
211.240000
Exact Mass
211.030314
SMILES
COC1=CC(=C(C=C1)S(=O)(=O)C)C#N
InChI
InChI=1S/C9H9NO3S/c1-13-8-3-4-9(14(2,11)12)7(5-8)6-10/h3-5H,1-2H3
InChIKey
KXFZZKCKFBRBLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.82
TPSA
67.16

LogP / Solubility

WLOGP
0.97
MLOGP
0.86
XLogP3
0.8
Consensus LogP
0.88
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.32

Drug-likeness / Medicinal Chemistry

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

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