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Molecule
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
Identifiers
CAS Registry Number
126-83-0
SMILES
O=S(=O)(O)CC(O)CCl.[Na]
InChI Key
NWISHBWZLSLOBC-UHFFFAOYSA-N
InChI
InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-Chloro-2-Hydroxy-, Sodium Salt (1:1) Systematic Name
- 1-Propanesulfonic acid, 3-chloro-2-hydroxy-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-chloro-2-hydroxy-, monosodium salt Synonym
- Sodium 1-chloro-2-hydroxypropane-3-sulfonate Synonym
- Sodium 2-hydroxy-3-chloropropanesulfonate Synonym
- Sodium 3-chloro-2-hydroxypropanesulfonate Synonym
- Sodium 3-chloro-2-hydroxypropylsulfonate Synonym
- Sodium 3-chloro-2-hydroxy-1-propanesulfonate Synonym
- Sodium epichlorohydrinsulfonate Synonym
- 1-Chloro-2-hydroxypropane-3-sulfonic acid sodium salt Synonym
- Sodium 3-chloro-2-hydroxypropane-1-sulfonic acid Synonym
- NSC 52602 Synonym
- NSC 53150 Synonym
- 3-Chloro-2-hydroxy-1-propanesulfonic acid sodium salt Synonym
- 3-Chloro-2-hydroxypropanesulfonate sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.60 g/mol | CAS Common Chemistry |
| 197.59499999999997 g/mol | RDKit | |
| 197.595 g/mol | RDKit | |
| 198.593 g/mol | chempirical lib | |
| 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 |
| 74.6 Ų | RDKit | |
| LogP | -0.9069 | RDKit |
| Molar Refractivity | 38.896400000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 196.965126664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 197.60 g/mol. Edit any field — others recompute live.
