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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
Names and Synonyms:
1-Propanesulfonic Acid, 3-[(Ethoxythioxomethyl)Thio]-, Potassium Salt (1:1)
1-Propanesulfonic acid, 3-[(ethoxythioxomethyl)thio]-, potassium salt (1:1)
1-Propanesulfonic acid, 3-[(ethoxythioxomethyl)thio]-, potassium salt
Raschig OPX
Identifiers:
SMILES:
CCOC(=S)SCCCS(=O)(=O)O.[K]
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);
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 | 283.46 g/mol | CAS Common Chemistry |
| 283.457 g/mol | RDKit | |
| 282.953478544 g/mol | RDKit | |
| 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 |
| LogP | 0.9381000000000002 | RDKit |
| Molar Refractivity | 63.46860000000002 | RDKit |
