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CAS 13438-45-4 ZINC(II) P-TOLUENESULFONATE molecular structure lightbox
CAS RN: 13438-45-4

ZINC(II) P-TOLUENESULFONATE

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  • Product code: starshine_CAS13438-45-4
  • Purity/Analytical Methods: >99.0%
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13438-45-4 / zinc bis(4-methylbenzenesulfonate)

Standard CAS: 13438-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13438-45-4
Multi CAS
No
Molecular Formula
C14H14O6S2Zn
Molecular Weight
407.800000
Exact Mass
405.952322
SMILES
CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].[Zn+2]
InChI
InChI=1S/2C7H8O3S.Zn/c2*1-6-2-4-7(5-3-6)11(8,9)10;/h2*2-5H,1H3,(H,8,9,10);/q;;+2/p-2
InChIKey
YISPIDBWTUCKKH-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
78.28
TPSA
114.4

LogP / Solubility

WLOGP
1.8
MLOGP
1.61
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
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 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (98.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98.7%): 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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