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| CAS No.: | 1300-37-4 |
|---|---|
| Name: | Barium bis(hydroxybenzenesulphonate) |
| Molecular Structure: | |
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| Formula: | C12H10BaO8S2 |
| Molecular Weight: | 483.66 |
| Synonyms: | barium(+2) cation; 2-hydroxybenzenesulfonate; |
| EINECS: | 215-084-6 |
| PSA: | 171.62000 |
| LogP: | 2.75420 |
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Specification
The Barium bis(hydroxybenzenesulphonate), with CAS registry number 1300-37-4, has the systematic name of barium bis(2-hydroxybenzenesulfonate). Besides this, it is also called Barium phenolsulfonate. And the chemical formula of this chemical is C12H10BaO8S2. What's more, its EINECS is 215-084-6.
Physical properties of Barium bis(hydroxybenzenesulphonate): (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.87; (4)ACD/LogD (pH 7.4): -2.87; (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: 2; (12)Polar Surface Area: 71.98 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ba+2].O=S([O-])(=O)c1ccccc1O.[O-]S(=O)(=O)c1ccccc1O
(2)InChI: InChI=1/2C6H6O4S.Ba/c2*7-5-3-1-2-4-6(5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2
(3)InChIKey: SAMQGYDWPDZOHP-NUQVWONBAP
(4)Std. InChI: InChI=1S/2C6H6O4S.Ba/c2*7-5-3-1-2-4-6(5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2
(5)Std. InChIKey: SAMQGYDWPDZOHP-UHFFFAOYSA-L