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, 5g, 10g, 25g, 1g, 100g, 0.25g
- Available purity: >98%
- Inventory rows with stock: 7
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >98% | 5 In Stock | Shenzhen | Inquiry |
| 5g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | >98% | 5 In Stock | Shanghai | Inquiry |
| 25g | >98% | 5 In Stock | Hong Kong | Inquiry |
| 1g | >98% | 4 In Stock | Beijing | Inquiry |
| 100g | >98% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | >98% | 2 In Stock | Beijing | Inquiry |
2055858-27-8 / 1-(3,5-difluorophenyl)sulfinyl-3,5-difluorobenzene
Basic Information
CAS
2055858-27-8
Multi CAS
No
Molecular Formula
C12H6F4OS
Molecular Weight
274.240000
Exact Mass
274.007549
SMILES
C1=C(C=C(C=C1F)S(=O)C2=CC(=CC(=C2)F)F)F
InChI
InChI=1S/C12H6F4OS/c13-7-1-8(14)4-11(3-7)18(17)12-5-9(15)2-10(16)6-12/h1-6H
InChIKey
VTZWUMHFBYQZRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
57.39
TPSA
17.07
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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