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Molecule
3-[Bis(2-Hydroxyethyl)Amino]-2-Hydroxypropanesulfonic Acid
CAS: 68399-80-4 · C7H17NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68399-80-4
- Molecular Formula
- C7H17NO6S
- Molecular Mass
- 243.28 g/mol
Identifiers
CAS Registry Number
68399-80-4
SMILES
O=S(=O)(O)CC(O)CN(CCO)CCO
InChI Key
XCBLFURAFHFFJF-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-[Bis(2-Hydroxyethyl)Amino]-2-Hydroxypropanesulfonic Acid Systematic Name
- 1-Propanesulfonic acid, 3-[bis(2-hydroxyethyl)amino]-2-hydroxy- Synonym
- 3-[Bis(2-hydroxyethyl)amino]-2-hydroxy-1-propanesulfonic acid Synonym
- 3-[Bis(2-hydroxyethyl)amino]-2-hydroxypropanesulfonic acid Synonym
- DIPSO Synonym
- NSC 378145 Synonym
- N,N-Bis(2-hydroxyethyl)-3-amino-2-hydroxypropanosulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.28 g/mol | CAS Common Chemistry |
| 243.28099999999992 g/mol | RDKit | |
| 243.281 g/mol | RDKit | |
| 243.274 g/mol | chempirical lib | |
| 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 |
| 118.3 Ų | RDKit | |
| LogP | -2.4782999999999977 | RDKit |
| -2.4783 | RDKit | |
| Molar Refractivity | 53.034000000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 243.077658264 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 243.28 g/mol. Edit any field — others recompute live.
