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N,N-Bis(2-Hydroxyethyl)-2-Aminoethanesulfonic Acid
CAS: 10191-18-1 | C6H15NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10191-18-1
Molecular Formula:
C6H15NO5S
Molecular Mass:
213.26 g/mol
Names and Synonyms:
N,N-Bis(2-Hydroxyethyl)-2-Aminoethanesulfonic Acid
Ethanesulfonic acid, 2-[bis(2-hydroxyethyl)amino]-
Taurine, N,N-bis(2-hydroxyethyl)-
2-[Bis(2-hydroxyethyl)amino]ethanesulfonic acid
BES
N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid
BES (buffering agent)
N,N-Bis(2-hydroxyethyl)taurine
NSC 166667
Identifiers:
SMILES:
O=S(=O)(O)CCN(CCO)CCO
InChI:
InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12)
Key Properties
Melting Point
150-151 °C @ Solvent: Ethanol, 70%
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
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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 | 213.26 g/mol | CAS Common Chemistry |
| 213.25499999999997 g/mol | RDKit | |
| 213.06709358 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CCN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO5S/c8-4-1-7(2-5-9)3-6-13(10,11)12/h8-9H,1-6H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AJTVSSFTXWNIRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C @ Solvent: Ethanol, 70% | CAS Common Chemistry |
| Name | N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.07000000000001 Ų | RDKit |
| LogP | -1.8391999999999986 | RDKit |
| Molar Refractivity | 47.02720000000003 | RDKit |
