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Sodium 3-Mercapto-1-Propanesulfonate
CAS: 17636-10-1 | C3H8NaO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17636-10-1
Molecular Formula:
C3H8NaO3S2
Molecular Mass:
179.22 g/mol
Names and Synonyms:
Sodium 3-Mercapto-1-Propanesulfonate
1-Propanesulfonic acid, 3-mercapto-, sodium salt (1:1)
1-Propanesulfonic acid, 3-mercapto-, monosodium salt
1-Propanesulfonic acid, 3-mercapto-, sodium salt
3-Mercaptopropanesulfonic acid, sodium salt
Sodium γ-mercaptopropanesulfonate
Sodium 3-mercaptopropanesulfonate
Sodium 3-mercapto-1-propanesulfonate
Asta 7100
Sodium 3-mercaptopropylsulfonate
3-Mercapto-1-propanesulfonic acid monosodium salt
MPS
Identifiers:
SMILES:
O=S(=O)(O)CCCS.[Na]
InChI:
InChI=1S/C3H8O3S2.Na/c4-8(5,6)3-1-2-7;/h7H,1-3H2,(H,4,5,6);
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 | 179.22 g/mol | CAS Common Chemistry |
| 179.21800000000002 g/mol | RDKit | |
| 178.981255396 g/mol | RDKit | |
| 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 |
| LogP | -0.18670000000000003 | RDKit |
| Molar Refractivity | 40.639600000000016 | RDKit |
