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CAS 123333-94-8 Sodium p-Styrenesulfonate Hydrate molecular structure lightbox
CAS RN: 123333-94-8

Sodium p-Styrenesulfonate Hydrate

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260313 25g / 100g / 500g / 2.5kg Confirm by inquiry Shanghai, Shandong 8-10 business days Inquiry
  • Product code: ICTS0258
  • Purity/Analytical Methods: >93.0%(T)
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123333-94-8 / sodium;4-ethenylbenzenesulfonate;hydrate

Standard CAS: 123333-94-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123333-94-8
Multi CAS
No
Molecular Formula
C8H9NaO4S
Molecular Weight
224.210000
Exact Mass
224.011924
SMILES
C=CC1=CC=C(C=C1)S(=O)(=O)[O-].O.[Na+]
InChI
InChI=1S/C8H8O3S.Na.H2O/c1-2-7-3-5-8(6-4-7)12(9,10)11;;/h2-6H,1H2,(H,9,10,11);;1H2/q;+1;/p-1
InChIKey
AATHLPHPRXGBAI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.11
TPSA
88.7

LogP / Solubility

WLOGP
-2.59
MLOGP
-2.27
XLogP3
-2.59
Consensus LogP
-2.48
Log S (ESOL)
0.21
Class (ESOL)
Highly soluble
Log S (Ali)
0.47
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.79
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)
-5.92

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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