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Saclofen
CAS: 125464-42-8 | C9H12ClNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125464-42-8
Molecular Formula:
C9H12ClNO3S
Molecular Mass:
249.72 g/mol
Names and Synonyms:
Saclofen
Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-
β-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid
Saclofen
3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid
Identifiers:
SMILES:
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
InChI:
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
Key Properties
Melting Point
310-315 °C (decomp)
CAS Common Chemistry
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 | 249.72 g/mol | CAS Common Chemistry |
| 249.71900000000002 g/mol | RDKit | |
| 249.022641924 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Saclofen | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CC(C1=CC=C(Cl)C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JYLNVJYYQQXNEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 310-315 °C (decomp) | CAS Common Chemistry |
| Name | Saclofen | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | 1.2701000000000005 | RDKit |
| Molar Refractivity | 59.663000000000025 | RDKit |
