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CAS 868858-48-4 Sodium p-Toluenesulfinate Tetrahydrate molecular structure lightbox
CAS RN: 868858-48-4

Sodium p-Toluenesulfinate Tetrahydrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250603 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTT0763
  • Purity/Analytical Methods: >98.0%(T)
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868858-48-4 / sodium;4-methylbenzenesulfinate;tetrahydrate

Standard CAS: 868858-48-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
868858-48-4
Multi CAS
Yes
Molecular Formula
C7H15NAO6S
Molecular Weight
250.250000
Exact Mass
250.048704
InChI
InChI=1S/C7H8O2S.Na.4H2O/c1-6-2-4-7(5-3-6)10(8)9;;;;;/h2-5H,1H3,(H,8,9);;4*1H2/q;+1;;;;/p-1
InChIKey
MLPRYQZBDONMGJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
4
Molar refractivity
52.82
TPSA
166.13

LogP / Solubility

WLOGP
-5.06
MLOGP
-4.45
XLogP3
-5.06
Consensus LogP
-4.86
Log S (ESOL)
1.57
Class (ESOL)
Highly soluble
Log S (Ali)
2.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.79
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)
-7.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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