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Molecule
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
Identifiers
CAS Registry Number
125464-42-8
SMILES
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1
InChI Key
JYLNVJYYQQXNEK-UHFFFAOYSA-N
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)
Names and Synonyms
- Saclofen Common Name
- Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro- Synonym
- β-(Aminomethyl)-4-chlorobenzeneethanesulfonic acid Synonym
- Saclofen Synonym
- 3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.72 g/mol | CAS Common Chemistry |
| 249.71900000000002 g/mol | RDKit | |
| 249.719 g/mol | RDKit | |
| 249.709 g/mol | chempirical lib | |
| 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 |
| 1.2701 | RDKit | |
| Molar Refractivity | 59.663000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 249.022641924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 249.72 g/mol. Edit any field — others recompute live.
