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1,4-Butanedisulfonic acid disodium salt

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1,4-Butanedisulfonic acid disodium salt

CAS No. 36589-61-4 Density 2.347
PSA 131.16000 LogP 1.01860
Solubility N/A Melting Point 147°C
Formula C4H8Na2O6S2 Boiling Point N/A
Molecular Weight 262.215 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes R23/25; R33; R50/53
Molecular Structure Molecular Structure of 36589-61-4 (1,4-Butanedisulfonic acid disodium salt) Hazard Symbols T,N

1,4-Butanedisulfonicacid, disodium salt (9CI);Disodium butane-1,4-disulfonate;1,4-Butanedisulfonate;


1,4-Butanedisulfonic acid disodium salt 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
(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

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