Back to Search
1-Butanesulfonic Acid, 4-Chloro-1-Hydroxy-, Sodium Salt (1:1)
CAS: 54322-20-2 | C4H9ClNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54322-20-2
Molecular Formula:
C4H9ClNaO4S
Molecular Mass:
211.62 g/mol
Names and Synonyms:
1-Butanesulfonic Acid, 4-Chloro-1-Hydroxy-, Sodium Salt (1:1)
1-Butanesulfonic acid, 4-chloro-1-hydroxy-, sodium salt (1:1)
1-Butanesulfonic acid, 4-chloro-1-hydroxy-, monosodium salt
Sodium 4-chloro-1-hydroxybutanesulfonate
Identifiers:
SMILES:
O=S(=O)(O)C(O)CCCCl.[Na]
InChI:
InChI=1S/C4H9ClO4S.Na/c5-3-1-2-4(6)10(7,8)9;/h4,6H,1-3H2,(H,7,8,9);
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.62 g/mol | CAS Common Chemistry |
| 211.62199999999996 g/mol | RDKit | |
| 210.980776728 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C(O)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO4S.Na/c5-3-1-2-4(6)10(7,8)9;/h4,6H,1-3H2,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=YCJHDACSGJKCFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanesulfonic acid, 4-chloro-1-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | -0.16920000000000024 | RDKit |
| Molar Refractivity | 43.26340000000002 | RDKit |
