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CAS 144772-86-1 3-CHLORO-4-METHYLBENZENESULFINIC ACID SODIUM SALT molecular structure lightbox
CAS RN: 144772-86-1

3-CHLORO-4-METHYLBENZENESULFINIC ACID SODIUM SALT

  • Product code: SSC-056045
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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: 5g
  • 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 144772-86-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

144772-86-1 / sodium 3-chloro-4-methylbenzenesulfinate

Standard CAS: 144772-86-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144772-86-1
Multi CAS
No
Molecular Formula
C7H6ClNaO2S
Molecular Weight
212.630000
Exact Mass
211.967473
SMILES
CC1=C(C=C(C=C1)S(=O)[O-])Cl.[Na+]
InChI
InChI=1S/C7H7ClO2S.Na/c1-5-2-3-6(11(9)10)4-7(5)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKey
IWDSCFJWVQAJBK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.37
TPSA
40.13

LogP / Solubility

WLOGP
-1.11
MLOGP
-0.97
XLogP3
-1.11
Consensus LogP
-1.06
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.24
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)
-4.8

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
2

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