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| CAS No.: | 1300-41-0 |
|---|---|
| Name: | CALCIUM PHENOLSULFONATE |
| Molecular Structure: | |
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| Formula: | C12H10CaO8S2 |
| Molecular Weight: | 386.411 |
| Synonyms: | Calciumphenolsulfonate;Calcium sulfocarbolate;Calcium sulfophenolate; |
| EINECS: | 215-085-1 |
| PSA: | 171.62000 |
| LogP: | 2.75420 |
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Specification
The CAS registry number of Benzenesulfonic acid,hydroxy-, calcium salt (2:1) is 1300-41-0. This chemical is also named as Calcium phenolsulfonate. Its EINECS registry number is 215-085-1. In addition, its molecular formula is C12H10CaO8S2 and molecular weight is 386.41. Its systematic name and IUPAC name are the same which is called calcium bis(2-hydroxybenzenesulfonate).
Physical properties about Benzenesulfonic acid,hydroxy-, calcium salt (2:1) are: (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.
You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=S([O-])(=O)c1ccccc1O.[O-]S(=O)(=O)c1ccccc1O
(2)InChI: InChI=1/2C6H6O4S.Ca/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: TUUXRMVITABOSV-NUQVWONBAS