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Molecule
1-Propanesulfonic Acid
CAS: 5284-66-2 · C3H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5284-66-2
- Molecular Formula
- C3H8O3S
- Molecular Mass
- 124.16 g/mol
Identifiers
CAS Registry Number
5284-66-2
SMILES
CCCS(=O)(=O)O
InChI Key
KCXFHTAICRTXLI-UHFFFAOYSA-N
InChI
InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6)
Names and Synonyms
- 1-Propanesulfonic Acid Synonym
- 1-Propanesulfonic acid Synonym
- NSC 87882 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.16 g/mol | CAS Common Chemistry |
| 124.16099999999997 g/mol | RDKit | |
| 124.161 g/mol | RDKit | |
| 124.154 g/mol | chempirical lib | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2516 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 136 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H8O3S/c1-2-3-7(4,5)6/h2-3H2,1H3,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KCXFHTAICRTXLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7.5 °C | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.28420000000000006 | RDKit |
| 0.2842 | RDKit | |
| Molar Refractivity | 26.706599999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 124.019415116 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 = 124.16 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H8O3S.
