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CAS 654-47-7 2-FLUOROPHENYLMETHYLSULFONE molecular structure lightbox
CAS RN: 654-47-7

2-FLUOROPHENYLMETHYLSULFONE

  • Product code: SSC-175053
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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: 5g
  • Available purity: ≥97%
  • 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 654-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

654-47-7 / 1-fluoro-2-methylsulfonylbenzene

Standard CAS: 654-47-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
654-47-7
Multi CAS
Yes
Molecular Formula
C7FH7O2S
Molecular Weight
174.190000
Exact Mass
174.015079
InChI
InChI=1S/C7H7FO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey
DRQGZMZPKOYPKW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.51
TPSA
34.14

LogP / Solubility

WLOGP
1.23
MLOGP
1.08
XLogP3
1.3
Consensus LogP
1.2
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
Class (SILICOS-IT)
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)
-2.91

Drug-likeness / Medicinal Chemistry

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

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