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CAS 1226776-89-1 Methyl 3-Methyl-4-(Methylsulfonyl)benzoate molecular structure lightbox
CAS RN: 1226776-89-1

Methyl 3-Methyl-4-(Methylsulfonyl)benzoate

  • Product code: SSC-025784
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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: 0.25g, 1g, 5g, 10g
  • Available purity: >95%
  • 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 1226776-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry

1226776-89-1 / methyl 3-methyl-4-methylsulfonylbenzoate

Standard CAS: 1226776-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1226776-89-1
Multi CAS
No
Molecular Formula
C10H12O4S
Molecular Weight
228.270000
Exact Mass
228.045630
SMILES
CC1=C(C=CC(=C1)C(=O)OC)S(=O)(=O)C
InChI
InChI=1S/C10H12O4S/c1-7-6-8(10(11)14-2)4-5-9(7)15(3,12)13/h4-6H,1-3H3
InChIKey
HGCXHVVZFLKCQA-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
0.8
Consensus LogP
1.01
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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