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Butanesulfonic Acid
CAS: 2386-47-2 | C4H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2386-47-2
Molecular Formula:
C4H10O3S
Molecular Weight:
138.188 g/mol
Names and Synonyms:
Butanesulfonic Acid
Butanesulfonic acid
1-Butanesulfonic acid
Identifiers:
SMILES:
CCCCS(=O)(=O)O
InChI:
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 138.19 g/mol | Legacy Database |
| density | 1.23 g/cm³ | Legacy Database |
| cas-boiling-point | 147 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CCCC None | Legacy Database |
| cas-density | 1.227 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -15.2 °C None | Legacy Database |
| cas-name | Butanesulfonic acid None | Legacy Database |
| LogP | 0.6743000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.03506518 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.32359999999999 | RDKit |
