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Molecule
1-Octanesulfonic Acid
CAS: 3944-72-7 · C8H18O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3944-72-7
- Molecular Formula
- C8H18O3S
- Molecular Mass
- 194.30 g/mol
Identifiers
CAS Registry Number
3944-72-7
SMILES
CCCCCCCCS(=O)(=O)O
InChI Key
WLGDAKIJYPIYLR-UHFFFAOYSA-N
InChI
InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)
Names and Synonyms
- 1-Octanesulfonic Acid Synonym
- 1-Octanesulfonic acid Synonym
- n-Octanesulfonic acid Synonym
- Octylsulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.30 g/mol | CAS Common Chemistry |
| 194.296 g/mol | RDKit | |
| 194.289 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WLGDAKIJYPIYLR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 1-Octanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 2.2347 | RDKit |
| Molar Refractivity | 49.79160000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.097665436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 194.30 g/mol. Edit any field — others recompute live.
