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CAS 657-84-1 Sodium p-Toluenesulfonate molecular structure lightbox
CAS RN: 657-84-1

Sodium p-Toluenesulfonate

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250722 100g In stock Shanghai, Shandong, Chongqing, Hebei Inquiry
Batchno.20250927 10kg In stock Shandong Inquiry
Batchno.20250524 2.5kg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250327 500g In stock Shanghai, Shandong Inquiry
  • Product code: ICTT0271
  • Purity/Analytical Methods: >90.0%(T)
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657-84-1 / sodium 4-methylbenzenesulfonate

Standard CAS: 657-84-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
657-84-1
Multi CAS
Yes
Molecular Formula
C7H7NAO3S
Molecular Weight
194.190000
Exact Mass
194.001360
InChI
InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
InChIKey
KVCGISUBCHHTDD-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
39.14
TPSA
57.2

LogP / Solubility

WLOGP
-2.1
MLOGP
-1.85
XLogP3
-2.1
Consensus LogP
-2.02
Log S (ESOL)
-0.03
Class (ESOL)
Very soluble
Log S (Ali)
0.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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