![CAS 204993-57-7 4-Methoxy-alpha-[[(octylsulfonyl)oxy]imino]benzeneacetonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/204993-57-7.gif)
CAS RN: 204993-57-7
4-Methoxy-alpha-[[(octylsulfonyl)oxy]imino]benzeneacetonitrile
- Product code: SSC-096434
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, 10g
- Available purity: ≥95%
- Inventory rows with stock: 5
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 5 In Stock | Hong Kong | Inquiry |
| 0.1g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 4 In Stock | Shanghai | Inquiry |
| 10g | ≥95% | 4 In Stock | Beijing | Inquiry |
204993-57-7 / [[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
Basic Information
CAS
204993-57-7
Multi CAS
No
Molecular Formula
C17H24N2O4S
Molecular Weight
352.500000
Exact Mass
352.145678
SMILES
CCCCCCCCS(=O)(=O)ON=C(C#N)C1=CC=C(C=C1)OC
InChI
InChI=1S/C17H24N2O4S/c1-3-4-5-6-7-8-13-24(20,21)23-19-17(14-18)15-9-11-16(22-2)12-10-15/h9-12H,3-8,13H2,1-2H3/b19-17+
InChIKey
AXJNFINWUUSNRX-HTXNQAPBSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
11
H-bond acceptors
6
Molar refractivity
93.39
TPSA
88.75
LogP / Solubility
WLOGP
3.63
MLOGP
3.21
XLogP3
5.1
Consensus LogP
3.98
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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