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Methanedisulfonic Acid
CAS: 503-40-2 | CH4O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503-40-2
Molecular Formula:
CH4O6S2
Molecular Mass:
176.17 g/mol
Names and Synonyms:
Methanedisulfonic Acid
Methanedisulfonic acid
Methylenedisulfonic acid
Methionic acid
Identifiers:
SMILES:
O=S(=O)(O)CS(=O)(=O)O
InChI:
InChI=1S/CH4O6S2/c2-8(3,4)1-9(5,6)7/h1H2,(H,2,3,4)(H,5,6,7)
Key Properties
Melting Point
98 °C
CAS Common Chemistry
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 | 176.17 g/mol | CAS Common Chemistry |
| 176.171 g/mol | RDKit | |
| 175.94492984800002 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 27.964199999999998 | RDKit |
