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CAS 123334-05-4 ZINC P-TOLUENESULFONATE HYDRATE molecular structure lightbox
CAS RN: 123334-05-4

ZINC P-TOLUENESULFONATE HYDRATE

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260106 100g In stock Shanghai, Tianjin Inquiry
Batchno.20250630 1kg In stock Shanghai, Tianjin Inquiry
Batchno.20250902 25g In stock Shanghai, Chengdu Inquiry
Batchno.20260223 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
Batchno.20250218 500g In stock Shanghai Inquiry
  • Product code: starshine_CAS123334-05-4
  • Purity/Analytical Methods: >99.0%
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123334-05-4 / zinc;bis(4-methylbenzenesulfonate);hydrate

Standard CAS: 123334-05-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123334-05-4
Multi CAS
No
Molecular Formula
C14H16O7S2Zn
Molecular Weight
425.800000
Exact Mass
423.962887
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].O.[Zn+2]
InChI
InChI=1S/2C7H8O3S.H2O.Zn/c2*1-6-2-4-7(5-3-6)11(8,9)10;;/h2*2-5H,1H3,(H,8,9,10);1H2;/q;;;+2/p-2
InChIKey
JCOXFVWERPVZPB-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
81.9
TPSA
145.9

LogP / Solubility

WLOGP
0.97
MLOGP
0.88
XLogP3
0.97
Consensus LogP
0.94
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-4.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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