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CAS 254878-96-1 3-Bromo-4-(methylsulfonyl)benzaldehyde molecular structure lightbox
CAS RN: 254878-96-1

3-Bromo-4-(methylsulfonyl)benzaldehyde

  • Product code: SSC-121453
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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: 1g, 5g, 0.25g, 0.1g
  • Available purity: >97%
  • 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 254878-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 3 In Stock Shanghai Inquiry
5g >97% 2 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry

254878-96-1 / 3-bromo-4-methylsulfonylbenzaldehyde

Standard CAS: 254878-96-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
254878-96-1
Multi CAS
No
Molecular Formula
C8H7BrO3S
Molecular Weight
263.110000
Exact Mass
261.929930
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C=O)Br
InChI
InChI=1S/C8H7BrO3S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-5H,1H3
InChIKey
VQVXLUIYQIQWLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.64
TPSA
51.21

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.3
Consensus LogP
1.48
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-3.14

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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