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CAS 5138-91-0 Sodium 2-Chlorotoluene-4-sulfonate molecular structure lightbox
CAS RN: 5138-91-0

Sodium 2-Chlorotoluene-4-sulfonate

  • Product code: SSC-158231
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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: 25g
  • Available purity: 0
  • 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 5138-91-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g 0 0 Out of Stock Beijing Inquiry

5138-91-0 / sodium 3-chloro-4-methylbenzenesulfonate

Standard CAS: 5138-91-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5138-91-0
Multi CAS
Yes
Molecular Formula
C7H6CLNAO3S
Molecular Weight
228.630000
Exact Mass
227.962387
InChI
InChI=1S/C7H7ClO3S.Na/c1-5-2-3-6(4-7(5)8)12(9,10)11;/h2-4H,1H3,(H,9,10,11);/q;+1/p-1
InChIKey
FQFDFCOTXFCZMB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
44.15
TPSA
57.2

LogP / Solubility

WLOGP
-1.44
MLOGP
-1.27
XLogP3
-1.44
Consensus LogP
-1.38
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
Class (SILICOS-IT)
Very 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)
-5.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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