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CAS 865663-98-5 Benzoic acid, 2-fluoro-5-(Methylsulfonyl)-, Methyl ester molecular structure lightbox
CAS RN: 865663-98-5

Benzoic acid, 2-fluoro-5-(Methylsulfonyl)-, Methyl ester

  • Product code: SSC-195730
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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: 0.1g, 0.25g, 1g
  • 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 865663-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Hong Kong Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shanghai Inquiry

865663-98-5 / methyl 2-fluoro-5-methylsulfonylbenzoate

Standard CAS: 865663-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
865663-98-5
Multi CAS
No
Molecular Formula
C9FH9O4S
Molecular Weight
232.230000
Exact Mass
232.020558
InChI
InChI=1S/C9H9FO4S/c1-14-9(11)7-5-6(15(2,12)13)3-4-8(7)10/h3-5H,1-2H3
InChIKey
HULWANKRMSPEGN-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
50.85
TPSA
60.44

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.4
Consensus LogP
1.11
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.42

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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