CAS RN: 1101822-79-0
3-Chloro-4-fluorobenzenesulfinic acid sodium salt
- Product code: SSC-011379
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1101822-79-0 / sodium 3-chloro-4-fluorobenzenesulfinate
Sodium 3-chloro-4-fluorobenzenesulfinate | 3-Chloro-4-fluorobenzenesulfinic acid sodium salt | MFCD11618032
Basic Information
CAS
1101822-79-0
Multi CAS
Yes
Molecular Formula
C6H3ClFNaO2S
Molecular Weight
216.590000
Exact Mass
215.942401
SMILES
C1=CC(=C(C=C1S(=O)[O-])Cl)F.[Na+]
InChI
InChI=1S/C6H4ClFO2S.Na/c7-5-3-4(11(9)10)1-2-6(5)8;/h1-3H,(H,9,10);/q;+1/p-1
InChIKey
AQVDFGGHEOOQFY-UHFFFAOYSA-M
Synonyms
Sodium 3-chloro-4-fluorobenzenesulfinate
3-Chloro-4-fluorobenzenesulfinic acid sodium salt
MFCD11618032
sodium;3-chloro-4-fluorobenzenesulfinate
SCHEMBL3928729
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.6
TPSA
40.13
LogP / Solubility
WLOGP
-1.28
MLOGP
-1.12
XLogP3
-1.28
Consensus LogP
-1.23
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very 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)
-4.95
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
2
Customers Also Viewed
-
![CAS 1101840-72-5 6-azaspiro[2.5]octane-6-carboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
6-azaspiro[2.5]octane-6-carboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester
- CAS RN: 1101840-72-5
- Product Code: SSC-011381
-
6-Azaspiro[2.5]octane-6-carboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester, (4S)-
- CAS RN: 1101840-73-6
- Product Code: SSC-011382
-
tert-butyl 4-oxo-6-azaspiro[2.5]octane-6-carboxylate
- CAS RN: 1101840-74-7
- Product Code: SSC-011383
-
3,5-Di-9H-carbazol-9-ylbenzonitrile
- CAS RN: 1101848-45-6
- Product Code: starshine_CAS1101848-45-6
- Purity/Analytical method: >99.0%
-
-
5-tert-butyl 3-ethyl 2-amino-6,7-dihydrothieno[3,2-c]pyridine-3,5(4H)-dicarboxylate
- CAS RN: 1101856-88-5
- Product Code: SSC-011386
![CAS 1101840-72-5 6-azaspiro[2.5]octane-6-carboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1101840-72-5.gif)
![CAS 1101840-73-6 6-Azaspiro[2.5]octane-6-carboxylic acid, 4-hydroxy-, 1,1-dimethylethyl ester, (4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1101840-73-6.gif)
![CAS 1101840-74-7 tert-butyl 4-oxo-6-azaspiro[2.5]octane-6-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1101840-74-7.gif)
![CAS 1101856-88-5 5-tert-butyl 3-ethyl 2-amino-6,7-dihydrothieno[3,2-c]pyridine-3,5(4H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1101856-88-5.gif)