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Ampso
CAS: 68399-79-1 | C7H17NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68399-79-1
Molecular Formula:
C7H17NO5S
Molecular Mass:
227.28 g/mol
Names and Synonyms:
Ampso
2-Hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
1-Propanesulfonic acid, 2-hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-
2-Hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanesulfonic acid
AMPSO
NSC 378146
3-[(1,1-Dimethyl-2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid
2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonicacid
Identifiers:
SMILES:
CC(C)(CO)NCC(O)CS(=O)(=O)O
InChI:
InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(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 | 227.28 g/mol | CAS Common Chemistry |
| 227.28199999999998 g/mol | RDKit | |
| 227.082743644 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)CC(O)CNC(C)(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO5S/c1-7(2,5-9)8-3-6(10)4-14(11,12)13/h6,8-10H,3-5H2,1-2H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ACERFIHBIWMFOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | AMPSO | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.86 Ų | RDKit |
| LogP | -1.4043999999999983 | RDKit |
| Molar Refractivity | 51.589900000000036 | RDKit |
