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CAS 175136-72-8 4-(3-CHLORO-2-CYANOPHENOXY)BENZENE-1-SULFONYL CHLORIDE molecular structure lightbox
CAS RN: 175136-72-8

4-(3-CHLORO-2-CYANOPHENOXY)BENZENE-1-SULFONYL CHLORIDE

  • Product code: SSC-076792
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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 175136-72-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

175136-72-8 / 4-(3-chloro-2-cyanophenoxy)benzenesulfonyl chloride

Standard CAS: 175136-72-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175136-72-8
Multi CAS
No
Molecular Formula
C13H7Cl2NO3S
Molecular Weight
328.200000
Exact Mass
326.952370
SMILES
C1=CC(=C(C(=C1)Cl)C#N)OC2=CC=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H7Cl2NO3S/c14-12-2-1-3-13(11(12)8-16)19-9-4-6-10(7-5-9)20(15,17)18/h1-7H
InChIKey
SCSJREMEEIARHE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.72
TPSA
67.16

LogP / Solubility

WLOGP
3.93
MLOGP
3.48
XLogP3
3.8
Consensus LogP
3.74
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

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

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