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Molecule
Ethanesulfonic Acid, 2-[[2-Hydroxy-1,1-Bis(Hydroxymethyl)Ethyl]Amino]-, Sodium Salt (1:1)
CAS: 70331-82-7 · C6H15NNaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 70331-82-7
- Molecular Formula
- C6H15NNaO6S
- Molecular Mass
- 252.24 g/mol
Identifiers
CAS Registry Number
70331-82-7
SMILES
O=S(=O)(O)CCNC(CO)(CO)CO.[Na]
InChI Key
RZXIDWPMRRFGDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO6S.Na/c8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h7-10H,1-5H2,(H,11,12,13);
Names and Synonyms
- Ethanesulfonic Acid, 2-[[2-Hydroxy-1,1-Bis(Hydroxymethyl)Ethyl]Amino]-, Sodium Salt (1:1) Systematic Name
- Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-, sodium salt (1:1) Synonym
- Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-, monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 252.24 g/mol | CAS Common Chemistry |
| 252.24399999999997 g/mol | RDKit | |
| 252.244 g/mol | RDKit | |
| 253.245 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CCNC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO6S.Na/c8-3-6(4-9,5-10)7-1-2-14(11,12)13;/h7-10H,1-5H2,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=RZXIDWPMRRFGDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 127.09000000000002 Ų | RDKit |
| 127.09 Ų | RDKit | |
| LogP | -3.2012999999999985 | RDKit |
| -3.2013 | RDKit | |
| Molar Refractivity | 54.16070000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 252.05177748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 252.24 g/mol. Edit any field — others recompute live.
