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Molecule
N,N-Bis(2-Hydroxyethyl)-2-Aminoethanesulfonic Acid
CAS: 10191-18-1 · C6H15NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10191-18-1
- Molecular Formula
- C6H15NO5S
- Molecular Mass
- 213.26 g/mol
Identifiers
CAS Registry Number
10191-18-1
SMILES
O=S(=O)(O)CCN(CCO)CCO
InChI Key
AJTVSSFTXWNIRG-UHFFFAOYSA-N
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)
Names and Synonyms
- N,N-Bis(2-Hydroxyethyl)-2-Aminoethanesulfonic Acid Systematic Name
- Ethanesulfonic acid, 2-[bis(2-hydroxyethyl)amino]- Synonym
- Taurine, N,N-bis(2-hydroxyethyl)- Synonym
- 2-[Bis(2-hydroxyethyl)amino]ethanesulfonic acid Synonym
- BES Synonym
- N,N-Bis(2-hydroxyethyl)-2-aminoethanesulfonic acid Synonym
- BES (buffering agent) Synonym
- N,N-Bis(2-hydroxyethyl)taurine Synonym
- NSC 166667 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.26 g/mol | CAS Common Chemistry |
| 213.25499999999997 g/mol | RDKit | |
| 213.255 g/mol | RDKit | |
| 213.248 g/mol | chempirical lib | |
| 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 |
| 98.07 Ų | RDKit | |
| LogP | -1.8391999999999986 | RDKit |
| -1.8392 | RDKit | |
| Molar Refractivity | 47.02720000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 213.06709358 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 213.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO5S.
