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CAS 2494-79-3 4-CHLORO-3-CHLOROSULFONYLBENZOIC ACID molecular structure lightbox
CAS RN: 2494-79-3

4-CHLORO-3-CHLOROSULFONYLBENZOIC ACID

  • Product code: SSC-120254
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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, 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 2494-79-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

2494-79-3 / 4-chloro-3-chlorosulfonylbenzoic acid

Standard CAS: 2494-79-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2494-79-3
Multi CAS
No
Molecular Formula
C7H4Cl2O4S
Molecular Weight
255.070000
Exact Mass
253.920735
SMILES
C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)Cl
InChI
InChI=1S/C7H4Cl2O4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)
InChIKey
LYBQQYNSZYSUMT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.45
TPSA
71.44

LogP / Solubility

WLOGP
1.97
MLOGP
1.74
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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