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Homotaurine
CAS: 3687-18-1 | C3H9NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3687-18-1
Molecular Formula:
C3H9NO3S
Molecular Weight:
139.176 g/mol
Names and Synonyms:
Homotaurine
3-Azaniumylpropane-1-sulfonate
Alzhemed
Tramiprosate
NC 758
NSC 77071
3-Amino-1-propanesulfonate
3-Sulfopropylamine
3-Aminopropiosulfonic acid
γ-Aminopropylsulfonic acid
Homotaurine
3-Aminopropanesulfonic acid
3-Amino-1-propanesulfonic acid
1-Propanesulfonic acid, 3-amino-
Identifiers:
SMILES:
NCCCS(=O)(=O)O
InChI:
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.030314148 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.39 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7769999999999997 | RDKit |
| molecular_mass | 139.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Homotaurine None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=SNKZJIOFVMKAOJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 292 °C None | Legacy Database |
| cas-name | 3-Aminopropanesulfonic acid None | Legacy Database |
| wikipedia-name | Homotaurine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.086999999999996 | RDKit |
