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Molecule
1,3-Propanedisulfonic Acid
CAS: 21668-77-9 · C3H8O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21668-77-9
- Molecular Formula
- C3H8O6S2
- Molecular Mass
- 204.23 g/mol
Identifiers
CAS Registry Number
21668-77-9
SMILES
O=S(=O)(O)CCCS(=O)(=O)O
InChI Key
MGNVWUDMMXZUDI-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9)
Names and Synonyms
- 1,3-Propanedisulfonic Acid Synonym
- 1,3-Propanedisulfonic acid Synonym
- Eprodisate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.23 g/mol | CAS Common Chemistry |
| 204.225 g/mol | RDKit | |
| 204.211 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Propanedisulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O6S2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H,4,5,6)(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MGNVWUDMMXZUDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-125 °C | CAS Common Chemistry |
| Name | 1,3-Propanedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | -0.8478999999999997 | RDKit |
| -0.8479 | RDKit | |
| Molar Refractivity | 37.44820000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 203.976229976 g/mol | RDKit |
| Boiling Point | 157 °C @ 1.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 204.23 g/mol. Edit any field — others recompute live.
