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Molecule
1-Propanesulfonic Acid, 3-[(Ethoxythioxomethyl)Thio]-, Potassium Salt (1:1)
CAS: 93841-14-6 · C6H12KO4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93841-14-6
- Molecular Formula
- C6H12KO4S3
- Molecular Mass
- 283.46 g/mol
Identifiers
CAS Registry Number
93841-14-6
SMILES
CCOC(=S)SCCCS(=O)(=O)O.[K]
InChI Key
YYMMOQWBXFQZAB-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-[(Ethoxythioxomethyl)Thio]-, Potassium Salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-[(ethoxythioxomethyl)thio]-, potassium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-[(ethoxythioxomethyl)thio]-, potassium salt Synonym
- Raschig OPX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.46 g/mol | CAS Common Chemistry |
| 283.457 g/mol | RDKit | |
| 284.444 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=S(=O)(O)CCCSC(=S)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=YYMMOQWBXFQZAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-[(ethoxythioxomethyl)thio]-, potassium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 0.9381000000000002 | RDKit |
| 0.9381 | RDKit | |
| Molar Refractivity | 63.46860000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 282.953478544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 283.46 g/mol. Edit any field — others recompute live.
