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Methanesulfonic Acid
CAS: 75-75-2 | CH4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75-75-2
Molecular Formula:
CH4O3S
Molecular Weight:
96.107 g/mol
Names and Synonyms:
Methanesulfonic Acid
Lutropur MSA 100
Mesylates
Methanesulfonic acids
Circuposit Neutralizer 3319/4190
Lutropur G 100
Lutropur MSA
Lutropure MAS
Mesylic acid
Scaleva
NSC 3718
MCAT 1201
Methylsulfonic acid
Methanesulfonic acid
Identifiers:
SMILES:
CS(=O)(=O)O
InChI:
InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 96.11 g/mol | Legacy Database |
| density | 1.48 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methanesulfonic_acid None | Legacy Database |
| cas-boiling-point | 167 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)C None | Legacy Database |
| cas-density | 1.4812 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20 °C None | Legacy Database |
| cas-name | Methanesulfonic acid None | Legacy Database |
| wikipedia-name | Methanesulfonic acid None | Legacy Database |
| LogP | -0.49599999999999983 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.107 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 95.988114988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.472600000000003 | RDKit |
