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CAS 1356089-38-7 “(E)-2-(4-(2-cyanovinylsulfonyl)phenyl)-2-methylpropanoic acid” molecular structure lightbox
CAS RN: 1356089-38-7

“(E)-2-(4-(2-cyanovinylsulfonyl)phenyl)-2-methylpropanoic acid”

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260401 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1356089-38-7
  • Purity/Analytical Methods: >99.0%
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1356089-38-7 / 2-[4-[(E)-2-cyanoethenyl]sulfonylphenyl]-2-methylpropanoic acid

Standard CAS: 1356089-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356089-38-7
Multi CAS
No
Molecular Formula
C13H13NO4S
Molecular Weight
279.310000
Exact Mass
279.056529
SMILES
CC(C)(C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N)C(=O)O
InChI
InChI=1S/C13H13NO4S/c1-13(2,12(15)16)10-4-6-11(7-5-10)19(17,18)9-3-8-14/h3-7,9H,1-2H3,(H,15,16)/b9-3+
InChIKey
KXIUDNVQBXMHAA-YCRREMRBSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.04
TPSA
95.23

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1

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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