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| CAS No.: | 20055-98-5 |
|---|---|
| Name: | sodium 2-hydroxy-3-mercaptopropanesulphonate |
| Molecular Structure: | |
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| Formula: | C3H7NaO4S2 |
| Molecular Weight: | 194.205 |
| Synonyms: | Sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate; |
| EINECS: | 243-486-1 |
| PSA: | 124.61000 |
| LogP: | -0.09690 |
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Specification
The 1-Propanesulfonic acid,2-hydroxy-3-mercapto-, sodium salt (1:1), with the CAS registry number 20055-98-5, is also known as Sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate. Its EINECS registry number is 243-486-1. This chemical's molecular formula is C3H7NaO4S2 and molecular weight is 194.205. What's more, its systematic name which is called Sodium 2-hydroxy-3-sulfanylpropane-1-sulfonate.
Physical properties about this chemical are: (1)ACD/LogP: -1.75; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.21; (4)ACD/LogD (pH 7.4): -5.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.28 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].[O-]S(=O)(=O)CC(O)CS
(2) InChI: InChI=1/C3H8O4S2.Na/c4-3(1-8)2-9(5,6)7;/h3-4,8H,1-2H2,(H,5,6,7);/q;+1/p-1
(3) InChIKey: WBZSEACLCTWMGY-REWHXWOFAN