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Molecule
Methanedisulfonic Acid
CAS: 503-40-2 · CH4O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503-40-2
- Molecular Formula
- CH4O6S2
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
503-40-2
SMILES
O=S(=O)(O)CS(=O)(=O)O
InChI Key
OPUAWDUYWRUIIL-UHFFFAOYSA-N
InChI
InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)
Names and Synonyms
- Methanedisulfonic Acid Synonym
- Methanedisulfonic acid Synonym
- Methylenedisulfonic acid Synonym
- Methionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| 176.157 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methanedisulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=OPUAWDUYWRUIIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Methanedisulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 108.74 Ų | RDKit |
| LogP | -1.2804999999999995 | RDKit |
| -1.2805 | RDKit | |
| Molar Refractivity | 27.964199999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 175.94492984800002 g/mol | RDKit |
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 = 176.17 g/mol. Edit any field — others recompute live.
