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Molecule
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 Mass
- 138.19 g/mol
Identifiers
CAS Registry Number
2386-47-2
SMILES
CCCCS(=O)(=O)O
InChI Key
QDHFHIQKOVNCNC-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)
Names and Synonyms
- Butanesulfonic Acid Common Name
- 1-Butanesulfonic acid Synonym
- Butanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.19 g/mol | CAS Common Chemistry |
| 138.188 g/mol | RDKit | |
| 138.181 g/mol | chempirical lib | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.227 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=QDHFHIQKOVNCNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15.2 °C | CAS Common Chemistry |
| Name | Butanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 0.6743000000000001 | RDKit |
| 0.6743 | RDKit | |
| Molar Refractivity | 31.32359999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 138.03506518 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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Quick conversion
MW = 138.19 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3S.
