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CAS 138-36-3 4-BROMOBENZENESULFONIC ACID MONOHYDRATE molecular structure lightbox
CAS RN: 138-36-3

4-BROMOBENZENESULFONIC ACID MONOHYDRATE

  • Product code: SSC-047951
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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: 5g
  • 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 138-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shenzhen Inquiry

138-36-3 / 4-bromobenzenesulfonic acid

Standard CAS: 138-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138-36-3
Multi CAS
No
Molecular Formula
C6H5BrO3S
Molecular Weight
237.070000
Exact Mass
235.914280
SMILES
C1=CC(=CC=C1S(=O)(=O)O)Br
InChI
InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
PXACTUVBBMDKRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.96
TPSA
54.37

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.5
Consensus LogP
1.57
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.96

Drug-likeness / Medicinal Chemistry

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

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