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| CAS No.: | 36589-61-4 |
|---|---|
| Name: | 1,4-Butanedisulfonic acid disodium salt |
| Molecular Structure: | |
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| Formula: | C4H8Na2O6S2 |
| Molecular Weight: | 262.215 |
| Synonyms: | 1,4-Butanedisulfonicacid, disodium salt (9CI);Disodium butane-1,4-disulfonate;1,4-Butanedisulfonate; |
| Density: | 2.347 |
| Melting Point: | 147°C |
| Hazard Symbols: |
 T, N
|
| Risk Codes: | R23/25; R33; R50/53 |
| PSA: | 131.16000 |
| LogP: | 1.01860 |
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Specification
The IUPAC name of 1,4-Butanedisulfonicacid, sodium salt (1:2) is disodium butane-1,4-disulfonate. With the CAS registry number 36589-61-4, it is also named as 1,4-Butanedisulfonate. In addition, its molecular formula is C4H8Na2O6S2 and molecular weight is 262.21.
The other characteristics of 1,4-Butanedisulfonicacid, sodium salt (1:2) can be summarized as: (1)ACD/LogP: -3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -7.67; (4)ACD/LogD (pH 7.4): -7.67; (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: 5; (12)Polar Surface Area: 125.5 Å2; (13)Rotatable Bond Count: 3; (14)Exact Mass: 261.955769; (15)MonoIsotopic Mass: 261.955769; (16)Topological Polar Surface Area: 131; (17)Heavy Atom Count: 14; (18)Complexity: 240.
People can use the following data to convert to the molecule structure.
(1)SMILES: [Na+].[Na+].O=S([O-])(=O)CCCCS(=O)(=O)[O-]
(2)InChI: InChI=1/C4H10O6S2.2Na/c5-11(6,7)3-1-2-4-12(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2
(3)InChIKey: LEUIUWYZAHKPSE-NUQVWONBAJ
(4)Std. InChI: InChI=1S/C4H10O6S2.2Na/c5-11(6,7)3-1-2-4-12(8,9)10;;/h1-4H2,(H,5,6,7)(H,8,9,10);;/q;2*+1/p-2
(5)Std. InChIKey: LEUIUWYZAHKPSE-UHFFFAOYSA-L