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CAS No.: | 16208-51-8 |
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Name: | Dimesna |
Molecular Structure: | |
Formula: | C4H8Na2O6S4 |
Molecular Weight: | 326.34 |
Synonyms: | Ethanesulfonicacid, 2,2'-dithiobis-, disodium salt (9CI);Ethanesulfonic acid,2,2'-dithiodi-, disodium salt (6CI,8CI);2,2'-Dithiodi-1-ethanesulfonic aciddisodium salt;BNP 7787;Bis(2-sulfoethyl)disulfide disodium salt;Disodium 2,2'-dithiobis(ethanesulfonate);Disodium2,2'-dithiodiethanesulfonate;NSC 716976;Tavocept; |
EINECS: | 240-337-2 |
Melting Point: | 273 °C (decomp) |
PSA: | 181.76000 |
LogP: | 1.61980 |
The Dimesna, with CAS registry number 16208-51-8, has the systematic name of disodium 2,2'-disulfanediyldiethanesulfonate. And its IUPAC name is the same one. And this chemical has related registry number of 45127-11-5 (Parent). What's more, its EINECS is 240-337-2.
Physical properties of Dimesna: (1)ACD/LogP: -1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -6.33; (4)ACD/LogD (pH 7.4): -6.33; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 176.1 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].O=S([O-])(=O)CCSSCCS([O-])(=O)=O
(2)InChI: InChI=1/C4H10O6S4.2Na/c5-13(6,7)3-1-11-12-2-4-14(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2
(3)InChIKey: KQYGMURBTJPBPQ-NUQVWONBAI
(4)Std. InChI: InChI=1S/C4H10O6S4.2Na/c5-13(6,7)3-1-11-12-2-4-14(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2
(5)Std. InChIKey: KQYGMURBTJPBPQ-UHFFFAOYSA-L