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Molecule
Sodium 3-Mercapto-1-Propanesulfonate
CAS: 17636-10-1 · C3H8NaO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17636-10-1
- Molecular Formula
- C3H8NaO3S2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
17636-10-1
SMILES
O=S(=O)(O)CCCS.[Na]
InChI Key
FTCLAXOKVVLHEG-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);
Names and Synonyms
- Sodium 3-Mercapto-1-Propanesulfonate Synonym
- 1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-mercapto-, monosodium salt Synonym
- 1-Propanesulfonic acid, 3-mercapto-, sodium salt Synonym
- 3-Mercaptopropanesulfonic acid, sodium salt Synonym
- Sodium γ-mercaptopropanesulfonate Synonym
- Sodium 3-mercaptopropanesulfonate Synonym
- Sodium 3-mercapto-1-propanesulfonate Synonym
- Asta 7100 Synonym
- Sodium 3-mercaptopropylsulfonate Synonym
- 3-Mercapto-1-propanesulfonic acid monosodium salt Synonym
- MPS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.21800000000002 g/mol | RDKit | |
| 179.218 g/mol | RDKit | |
| 180.212 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCS | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=FTCLAXOKVVLHEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 3-mercapto-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.18670000000000003 | RDKit |
| -0.1867 | RDKit | |
| Molar Refractivity | 40.639600000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 178.981255396 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 = 179.22 g/mol. Edit any field — others recompute live.
