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CAS 22821-70-1 4-METHANESULFONYL-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 22821-70-1

4-METHANESULFONYL-BENZOIC ACID METHYL ESTER

  • Product code: SSC-111078
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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, 0.25g, 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 22821-70-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

22821-70-1 / methyl 2-methylsulfonylbenzoate

Standard CAS: 22821-70-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22821-70-1
Multi CAS
No
Molecular Formula
C9H10O4S
Molecular Weight
214.240000
Exact Mass
214.029980
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)C
InChI
InChI=1S/C9H10O4S/c1-13-9(10)7-5-3-4-6-8(7)14(2,11)12/h3-6H,1-2H3
InChIKey
XFZSGPKVIDVBEG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
50.89
TPSA
60.44

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
1
Consensus LogP
0.88
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-3.4

Drug-likeness / Medicinal Chemistry

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

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