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CAS 182003-84-5 Methyl 3-BroMo-4-(Methylsulfonyl)benzoate molecular structure lightbox
CAS RN: 182003-84-5

Methyl 3-BroMo-4-(Methylsulfonyl)benzoate

  • Product code: SSC-082762
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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: 0.25g, 1g, 0.1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 182003-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Shanghai Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

182003-84-5 / methyl 3-bromo-4-methylsulfonylbenzoate

Standard CAS: 182003-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182003-84-5
Multi CAS
No
Molecular Formula
C9H9BrO4S
Molecular Weight
293.140000
Exact Mass
291.940490
SMILES
COC(=O)C1=CC(=C(C=C1)S(=O)(=O)C)Br
InChI
InChI=1S/C9H9BrO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,1-2H3
InChIKey
WOUKHGQKKHAEFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
58.59
TPSA
60.44

LogP / Solubility

WLOGP
1.64
MLOGP
1.45
XLogP3
1.7
Consensus LogP
1.6
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3.34

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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