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CAS 158608-00-5 4-Fluoro-3-(methylsulphonyl)benzoic acid 99% molecular structure lightbox
CAS RN: 158608-00-5

4-Fluoro-3-(methylsulphonyl)benzoic acid 99%

  • Product code: SSC-066894
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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, 5g, 0.1g, 10g, 25g
  • Available purity: ≥98%
  • Inventory rows with stock: 10
  • 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 158608-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 5 In Stock Hong Kong Inquiry
1g ≥98% 5 In Stock Shenzhen Inquiry
0.25g -- 3 In Stock Beijing Inquiry
0.25g ≥98% 3 In Stock Shenzhen Inquiry
5g -- 2 In Stock Hong Kong Inquiry
5g ≥98% 2 In Stock Hong Kong Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g ≥98% 1 In Stock Hong Kong Inquiry
10g -- 1 In Stock Shanghai Inquiry
10g ≥98% 1 In Stock Shanghai Inquiry
25g -- 0 Out of Stock Shenzhen Inquiry
25g ≥98% 0 Out of Stock Shanghai Inquiry

158608-00-5 / 4-fluoro-3-methylsulfonylbenzoic acid

Standard CAS: 158608-00-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158608-00-5
Multi CAS
No
Molecular Formula
C8H7FO4S
Molecular Weight
218.200000
Exact Mass
218.004908
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
InChI
InChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey
ACHDHOLFQUPCNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.47
TPSA
71.44

LogP / Solubility

WLOGP
0.93
MLOGP
0.82
XLogP3
0.8
Consensus LogP
0.85
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-3.39

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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