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1,4-Butanedisulfonic Acid, Sodium Salt (1:2)
CAS: 36589-61-4 | C4H10Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36589-61-4
Molecular Formula:
C4H10Na2O6S2
Molecular Mass:
264.23 g/mol
Names and Synonyms:
1,4-Butanedisulfonic Acid, Sodium Salt (1:2)
1,4-Butanedisulfonic acid, sodium salt (1:2)
1,4-Butanedisulfonic acid, disodium salt
Disodium butane-1,4-disulfonate
Identifiers:
SMILES:
O=S(=O)(O)CCCCS(=O)(=O)O.[Na].[Na]
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);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.23 g/mol | CAS Common Chemistry |
| 264.23199999999997 g/mol | RDKit | |
| 263.9714186 g/mol | RDKit | |
| 264.232 g/mol | RDKit | |
| 266.234 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCCS(=O)(=O)O | CAS Common Chemistry |
| 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);; | CAS Common Chemistry |
| InChI Key | InChIKey=HQDMQCFIQZBDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Butanedisulfonic acid, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| 172.74 Ų | chempirical lib | |
| LogP | -1.2193999999999985 | RDKit |
| -1.2194 | RDKit | |
| 1.52 | chempirical lib | |
| Molar Refractivity | 53.573200000000014 | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
