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CAS 213130-43-9 3-Chloro-4-cyano-benzenesulfonyl chloride molecular structure lightbox
CAS RN: 213130-43-9

3-Chloro-4-cyano-benzenesulfonyl chloride

  • Product code: SSC-101768
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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: 1g
  • 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 213130-43-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

213130-43-9 / 3-chloro-4-cyanobenzenesulfonyl chloride

Standard CAS: 213130-43-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213130-43-9
Multi CAS
No
Molecular Formula
C7H3Cl2NO2S
Molecular Weight
236.070000
Exact Mass
234.926155
SMILES
C1=CC(=C(C=C1S(=O)(=O)Cl)Cl)C#N
InChI
InChI=1S/C7H3Cl2NO2S/c8-7-3-6(13(9,11)12)2-1-5(7)4-10/h1-3H
InChIKey
HWCNCOCJCVWMBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
49.21
TPSA
57.93

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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