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Molecule
1,4-Butanedisulfonic Acid, Sodium Salt (1:2)
CAS: 36589-61-4 · C4H10Na2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36589-61-4
- Molecular Formula
- C4H10Na2O6S2
- Molecular Mass
- 264.23 g/mol
Identifiers
CAS Registry Number
36589-61-4
SMILES
O=S(=O)(O)CCCCS(=O)(=O)O.[Na].[Na]
InChI Key
HQDMQCFIQZBDED-UHFFFAOYSA-N
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);;
Names and Synonyms
- 1,4-Butanedisulfonic Acid, Sodium Salt (1:2) Systematic Name
- 1,4-Butanedisulfonic acid, sodium salt (1:2) Synonym
- 1,4-Butanedisulfonic acid, disodium salt Synonym
- Disodium butane-1,4-disulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.23 g/mol | CAS Common Chemistry |
| 264.23199999999997 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | -1.2193999999999985 | RDKit |
| -1.2194 | RDKit | |
| Molar Refractivity | 53.573200000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 263.9714186 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
External Resources
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MW = 264.23 g/mol. Edit any field — others recompute live.
