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Molecule
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
Identifiers
CAS Registry Number
68399-79-1
SMILES
CC(C)(CO)NCC(O)CS(=O)(=O)O
InChI Key
ACERFIHBIWMFOR-UHFFFAOYSA-N
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)
Names and Synonyms
- Ampso Common Name
- 2-Hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid Synonym
- 1-Propanesulfonic acid, 2-hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]- Synonym
- 2-Hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]-1-propanesulfonic acid Synonym
- AMPSO Synonym
- NSC 378146 Synonym
- 3-[(1,1-Dimethyl-2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid Synonym
- 2-Hydroxy-3-((1-hydroxy-2-methylpropan-2-yl)amino)propane-1-sulfonicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.28 g/mol | CAS Common Chemistry |
| 227.28199999999998 g/mol | RDKit | |
| 227.282 g/mol | RDKit | |
| 227.275 g/mol | chempirical lib | |
| 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 |
| -1.4044 | RDKit | |
| Molar Refractivity | 51.589900000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.082743644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 227.28 g/mol. Edit any field — others recompute live.
