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Molecule
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
Identifiers
CAS Registry Number
107-35-7
SMILES
NCCS(=O)(=O)O
InChI Key
XOAAWQZATWQOTB-UHFFFAOYSA-N
InChI
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Names and Synonyms
- Taurine Common Name
- Ethanesulfonic acid, 2-amino- Synonym
- Taurine Synonym
- 2-Aminoethanesulfonic acid Synonym
- O-Due Synonym
- β-Aminoethylsulfonic acid Synonym
- 2-Sulfoethylamine Synonym
- Tauphon Synonym
- 1-Aminoethane-2-sulfonic acid Synonym
- 2-Aminoethylsulfonic acid Synonym
- Taufon Synonym
- Taukard Synonym
- NSC 32428 Synonym
- Tauramin Synonym
- 2-Aminoethane-1-sulfonic acid Synonym
- 2-Azaniumylethanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.15 g/mol | CAS Common Chemistry |
| 125.14899999999997 g/mol | RDKit | |
| 125.149 g/mol | RDKit | |
| 125.142 g/mol | chempirical lib | |
| 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 |
| -1.1671 | RDKit | |
| Molar Refractivity | 25.469999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 125.014664084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 125.15 g/mol. Edit any field — others recompute live.
