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Molecule
1,4-Butanedisulfonic Acid
CAS: 27665-39-0 · C4H10O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27665-39-0
- Molecular Formula
- C4H10O6S2
- Molecular Mass
- 218.25 g/mol
Identifiers
CAS Registry Number
27665-39-0
SMILES
O=S(=O)(O)CCCCS(=O)(=O)O
InChI Key
VERAMNDAEAQRGS-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O6S2/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 Systematic Name
- 1,4-Butanedisulfonic acid Synonym
- 1,4-Disulfobutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.25 g/mol | CAS Common Chemistry |
| 218.25199999999998 g/mol | RDKit | |
| 218.252 g/mol | RDKit | |
| 218.238 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O6S2/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=VERAMNDAEAQRGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 1,4-Butanedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | -0.4577999999999994 | RDKit |
| -0.4578 | RDKit | |
| Molar Refractivity | 42.06520000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 217.99188004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 218.25 g/mol. Edit any field — others recompute live.
