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: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
2039-44-3 / sodium (E)-2-phenylethenesulfonate
Basic Information
CAS
2039-44-3
Multi CAS
No
Molecular Formula
C8H7NaO3S
Molecular Weight
206.200000
Exact Mass
206.001360
SMILES
C1=CC=C(C=C1)/C=C/S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C8H8O3S.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;/h1-7H,(H,9,10,11);/q;+1/p-1/b7-6+;
InChIKey
MNCGMVDMOKPCSQ-UHDJGPCESA-M
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.17
TPSA
57.2
LogP / Solubility
WLOGP
-1.79
MLOGP
-1.58
XLogP3
-1.79
Consensus LogP
-1.72
Log S (ESOL)
-0.2
Class (ESOL)
Very soluble
Log S (Ali)
0.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.25
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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Potassium 7-Hydroxy-1-naphthalenesulfonate (contains isomer)
- CAS RN: 30252-40-5
- Product Code: ICTN0075
- Purity/Analytical method: >90.0%(HPLC)
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