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Molecule
Tapso
CAS: 68399-81-5 · C7H17NO7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68399-81-5
- Molecular Formula
- C7H17NO7S
- Molecular Mass
- 259.28 g/mol
Identifiers
CAS Registry Number
68399-81-5
SMILES
O=S(=O)(O)CC(O)CNC(CO)(CO)CO
InChI Key
RZQXOGQSPBYUKH-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15)
Names and Synonyms
- Tapso Common Name
- 1-Propanesulfonic acid, 2-hydroxy-3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]- Synonym
- 2-Hydroxy-3-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-1-propanesulfonic acid Synonym
- TAPSO Synonym
- 3-[N-[Tris(hydroxymethyl)methyl]amino]-2-hydroxypropanesulfonic acid Synonym
- 2-Hydroxy-3-[tris(hydroxymethyl)methylamino]-1-propanesulfonic acid Synonym
- 3-[[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropane-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.28 g/mol | CAS Common Chemistry |
| 259.2799999999999 g/mol | RDKit | |
| 259.273 g/mol | chempirical lib | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.07607 g/cm3 @ 25.00 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TAPSO | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CC(O)CNC(CO)(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO7S/c9-3-7(4-10,5-11)8-1-6(12)2-16(13,14)15/h6,8-12H,1-5H2,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RZQXOGQSPBYUKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | TAPSO | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 147.32000000000002 Ų | RDKit |
| 147.32 Ų | RDKit | |
| LogP | -3.4595999999999987 | RDKit |
| -3.4596 | RDKit | |
| Molar Refractivity | 54.413500000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 259.072572884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 259.28 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
