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Taurine
CAS: 107-35-7 | C2H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-35-7
Molecular Formula:
C2H7NO3S
Molecular Weight:
125.14899999999997 g/mol
Names and Synonyms:
Taurine
2-Azaniumylethanesulfonate
2-Aminoethane-1-sulfonic acid
Tauramin
NSC 32428
Taukard
Taufon
2-Aminoethylsulfonic acid
1-Aminoethane-2-sulfonic acid
Tauphon
2-Sulfoethylamine
β-Aminoethylsulfonic acid
O-Due
2-Aminoethanesulfonic acid
Taurine
Ethanesulfonic acid, 2-amino-
Identifiers:
SMILES:
NCCS(=O)(=O)O
InChI:
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
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 | 125.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.014664084 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | -1.1670999999999996 | RDKit |
| molecular_mass | 125.15 g/mol | Legacy Database |
| cas-inchi | InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 328 °C None | Legacy Database |
| cas-name | Taurine None | Legacy Database |
| wikipedia-name | Taurine None | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Taurine None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CCN None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.469999999999995 | RDKit |
