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CAS 142063-30-7 Sodium 2,4-Dimethylbenzenesulfonate Monohydrate molecular structure lightbox
CAS RN: 142063-30-7

Sodium 2,4-Dimethylbenzenesulfonate Monohydrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251112 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-052747
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 142063-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ≥95% 0 Out of Stock Shanghai Inquiry

142063-30-7 / sodium;2,4-dimethylbenzenesulfonate;hydrate

Standard CAS: 142063-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142063-30-7
Multi CAS
No
Molecular Formula
C8H11NaO4S
Molecular Weight
226.230000
Exact Mass
226.027574
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.O.[Na+]
InChI
InChI=1S/C8H10O3S.Na.H2O/c1-6-3-4-8(7(2)5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1
InChIKey
LAOKFSDVOMOLJF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.49
TPSA
88.7

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.3
XLogP3
-2.61
Consensus LogP
-2.51
Log S (ESOL)
0.15
Class (ESOL)
Highly soluble
Log S (Ali)
0.47
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.92
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)
-5.96

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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