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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 Mass:
125.15 g/mol
Names and Synonyms:
Taurine
Ethanesulfonic acid, 2-amino-
Taurine
2-Aminoethanesulfonic acid
O-Due
β-Aminoethylsulfonic acid
2-Sulfoethylamine
Tauphon
1-Aminoethane-2-sulfonic acid
2-Aminoethylsulfonic acid
Taufon
Taukard
NSC 32428
Tauramin
2-Aminoethane-1-sulfonic acid
2-Azaniumylethanesulfonate
Identifiers:
SMILES:
NCCS(=O)(=O)O
InChI:
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Key Properties
Melting Point
328 °C
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 | 125.15 g/mol | CAS Common Chemistry |
| 125.14899999999997 g/mol | RDKit | |
| 125.014664084 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Taurine | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 328 °C | CAS Common Chemistry |
| Name | Taurine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.39 Ų | RDKit |
| LogP | -1.1670999999999996 | RDKit |
| Molar Refractivity | 25.469999999999995 | RDKit |
