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CAS 21792-87-0 5-CHLORO-2-NITROBENZENESULFONYL CHLORIDE molecular structure lightbox
CAS RN: 21792-87-0

5-CHLORO-2-NITROBENZENESULFONYL CHLORIDE

  • Product code: SSC-105159
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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: ＞97%
  • 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 21792-87-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

21792-87-0 / 5-chloro-2-nitrobenzenesulfonyl chloride

Standard CAS: 21792-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21792-87-0
Multi CAS
No
Molecular Formula
C6H3Cl2NO4S
Molecular Weight
256.060000
Exact Mass
254.915984
SMILES
C1=CC(=C(C=C1Cl)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6H3Cl2NO4S/c7-4-1-2-5(9(10)11)6(3-4)14(8,12)13/h1-3H
InChIKey
LNNFIOQFBJVJMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
51.15
TPSA
77.28

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.5
Consensus LogP
2.2
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.74

Drug-likeness / Medicinal Chemistry

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

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