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1-Propanesulfonic Acid, 3-Chloro-2-Hydroxy-, Sodium Salt (1:1)
CAS: 126-83-0 | C3H7ClNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126-83-0
Molecular Formula:
C3H7ClNaO4S
Molecular Mass:
197.60 g/mol
Names and Synonyms:
1-Propanesulfonic Acid, 3-Chloro-2-Hydroxy-, Sodium Salt (1:1)
1-Propanesulfonic acid, 3-chloro-2-hydroxy-, sodium salt (1:1)
1-Propanesulfonic acid, 3-chloro-2-hydroxy-, monosodium salt
Sodium 1-chloro-2-hydroxypropane-3-sulfonate
Sodium 2-hydroxy-3-chloropropanesulfonate
Sodium 3-chloro-2-hydroxypropanesulfonate
Sodium 3-chloro-2-hydroxypropylsulfonate
Sodium 3-chloro-2-hydroxy-1-propanesulfonate
Sodium epichlorohydrinsulfonate
1-Chloro-2-hydroxypropane-3-sulfonic acid sodium salt
Sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
NSC 52602
NSC 53150
3-Chloro-2-hydroxy-1-propanesulfonic acid sodium salt
3-Chloro-2-hydroxypropanesulfonate sodium salt
Identifiers:
SMILES:
O=S(=O)(O)CC(O)CCl.[Na]
InChI:
InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);
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 | 197.60 g/mol | CAS Common Chemistry |
| 197.59499999999997 g/mol | RDKit | |
| 196.965126664 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(O)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8); | CAS Common Chemistry |
| InChI Key | InChIKey=NWISHBWZLSLOBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-chloro-2-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| LogP | -0.9069 | RDKit |
| Molar Refractivity | 38.896400000000014 | RDKit |
