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Molecule
Mesna
CAS: 19767-45-4 · C2H6NaO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19767-45-4
- Molecular Formula
- C2H6NaO3S2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
19767-45-4
SMILES
O=S(=O)(O)CCS.[Na]
InChI Key
PYTISYCTLQTCTM-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5);
Names and Synonyms
- Mesna Common Name
- Ethanesulfonic acid, 2-mercapto-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-mercapto-, monosodium salt Synonym
- Sodium 2-mercaptoethanesulfonate Synonym
- Mesna Synonym
- Mitexan Synonym
- Mesnum Synonym
- Mistabron Synonym
- Mucofluid Synonym
- Uromitexan Synonym
- 2-Mercaptoethanesulfonic acid sodium salt Synonym
- Prehepon Synonym
- Mesnex Synonym
- D 7093 Synonym
- 2-Mercapto-1-ethanesulfonic acid monosodium salt Synonym
- 2-Mercaptoethanesulfonic acid monosodium salt Synonym
- UCB 3983 Synonym
- Mistabronco Synonym
- Sodium 2-sulfanylethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.191 g/mol | RDKit | |
| 166.185 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O3S2.Na/c3-7(4,5)2-1-6;/h6H,1-2H2,(H,3,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=PYTISYCTLQTCTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mesna | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.5768 | RDKit |
| Molar Refractivity | 36.022600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 164.965605332 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.19 g/mol. Edit any field — others recompute live.
