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CAS 22892-95-1 4-CHLORO-3-CHLOROSULFONYL-5-NITROBENZOIC ACID molecular structure lightbox
CAS RN: 22892-95-1

4-CHLORO-3-CHLOROSULFONYL-5-NITROBENZOIC ACID

  • Product code: SSC-111417
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22892-95-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shenzhen Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shanghai Inquiry
5g >95% 0 Out of Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Beijing Inquiry

22892-95-1 / 4-chloro-3-chlorosulfonyl-5-nitrobenzoic acid

Standard CAS: 22892-95-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22892-95-1
Multi CAS
No
Molecular Formula
C7H3Cl2NO6S
Molecular Weight
300.070000
Exact Mass
298.905813
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)S(=O)(=O)Cl)C(=O)O
InChI
InChI=1S/C7H3Cl2NO6S/c8-6-4(10(13)14)1-3(7(11)12)2-5(6)17(9,15)16/h1-2H,(H,11,12)
InChIKey
AFRAGFLBINOHDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
58.1
TPSA
114.58

LogP / Solubility

WLOGP
1.87
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.81
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
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)
-3.22

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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