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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
Names and Synonyms:
Ethanesulfonic Acid, 2-[[2-Hydroxy-1,1-Bis(Hydroxymethyl)Ethyl]Amino]-, Sodium Salt (1:1)
Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-, sodium salt (1:1)
Ethanesulfonic acid, 2-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-, monosodium salt
Identifiers:
SMILES:
O=S(=O)(O)CCNC(CO)(CO)CO.[Na]
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);
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 | 252.24 g/mol | CAS Common Chemistry |
| 252.24399999999997 g/mol | RDKit | |
| 252.05177748 g/mol | RDKit | |
| 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 |
| LogP | -3.2012999999999985 | RDKit |
| Molar Refractivity | 54.16070000000003 | RDKit |
