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Molecule
Sodium 1-Butanesulfonate
CAS: 2386-54-1 · C4H10NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2386-54-1
- Molecular Formula
- C4H10NaO3S
- Molecular Mass
- 161.18 g/mol
Identifiers
CAS Registry Number
2386-54-1
SMILES
CCCCS(=O)(=O)O.[Na]
InChI Key
ATZRRRJPVCTDKR-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7);
Names and Synonyms
- Sodium 1-Butanesulfonate Common Name
- 1-Butanesulfonic acid, sodium salt (1:1) Synonym
- 1-Butanesulfonic acid, sodium salt Synonym
- Butylsulfonic acid sodium salt Synonym
- Sodium butanesulfonate Synonym
- Sodium 1-butanesulfonate Synonym
- Sodium butylsulfonate Synonym
- Sodium n-butylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.18 g/mol | CAS Common Chemistry |
| 161.178 g/mol | RDKit | |
| 162.179 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S.Na/c1-2-3-4-8(5,6)7;/h2-4H2,1H3,(H,5,6,7); | CAS Common Chemistry |
| InChI Key | InChIKey=ATZRRRJPVCTDKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1-butanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.29350000000000004 | RDKit |
| 0.2935 | RDKit | |
| Molar Refractivity | 37.0776 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.02483446 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 = 161.18 g/mol. Edit any field — others recompute live.
