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CAS 1368374-12-2 Methyl 5-Methyl-2-(Methylsulfonyl)benzoate molecular structure lightbox
CAS RN: 1368374-12-2

Methyl 5-Methyl-2-(Methylsulfonyl)benzoate

  • Product code: SSC-046014
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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, 0.1g
  • Available purity: ≥95%
  • 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 1368374-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1368374-12-2 / methyl 5-methyl-2-methylsulfonylbenzoate

Standard CAS: 1368374-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1368374-12-2
Multi CAS
No
Molecular Formula
C10H12O4S
Molecular Weight
228.270000
Exact Mass
228.045630
SMILES
CC1=CC(=C(C=C1)S(=O)(=O)C)C(=O)OC
InChI
InChI=1S/C10H12O4S/c1-7-4-5-9(15(3,12)13)8(6-7)10(11)14-2/h4-6H,1-3H3
InChIKey
IUBYHAGXBWUIOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.63
TPSA
60.44

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-3.27

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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