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3-[Bis(2-Hydroxyethyl)Amino]-2-Hydroxypropanesulfonic Acid
CAS: 68399-80-4 | C7H17NO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68399-80-4
Molecular Formula:
C7H17NO6S
Molecular Mass:
243.28 g/mol
Names and Synonyms:
3-[Bis(2-Hydroxyethyl)Amino]-2-Hydroxypropanesulfonic Acid
1-Propanesulfonic acid, 3-[bis(2-hydroxyethyl)amino]-2-hydroxy-
3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acid
3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid
DIPSO
NSC 378145
N,N-Bis(2-hydroxyethyl)-3-amino-2-hydroxypropanosulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CC(O)CN(CCO)CCO
InChI:
InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14)
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 | 243.28 g/mol | CAS Common Chemistry |
| 243.28099999999992 g/mol | RDKit | |
| 243.077658264 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CC(O)CN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO6S/c9-3-1-8(2-4-10)5-7(11)6-15(12,13)14/h7,9-11H,1-6H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=XCBLFURAFHFFJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 118.30000000000001 Ų | RDKit |
| LogP | -2.4782999999999977 | RDKit |
| Molar Refractivity | 53.034000000000034 | RDKit |
