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CAS 1354940-65-0 Ethyl 2-Fluoro-4-(Methylsulfonyl)benzoate molecular structure lightbox
CAS RN: 1354940-65-0

Ethyl 2-Fluoro-4-(Methylsulfonyl)benzoate

  • Product code: SSC-043923
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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, 0.1g, 0.25g
  • Available purity: >95%
  • 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 1354940-65-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 5 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

1354940-65-0 / ethyl 2-fluoro-4-methylsulfonylbenzoate

Standard CAS: 1354940-65-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354940-65-0
Multi CAS
No
Molecular Formula
C10H11FO4S
Molecular Weight
246.260000
Exact Mass
246.036208
SMILES
CCOC(=O)C1=C(C=C(C=C1)S(=O)(=O)C)F
InChI
InChI=1S/C10H11FO4S/c1-3-15-10(12)8-5-4-7(6-9(8)11)16(2,13)14/h4-6H,3H2,1-2H3
InChIKey
JEGVAJVWNFGOCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.47
TPSA
60.44

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
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)
-3.22

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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