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Molecule
1-Propanesulfonic Acid, 3-(Cyclohexylamino)-2-Hydroxy-, Sodium Salt (1:1)
CAS: 102601-34-3 · C9H19NNaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102601-34-3
- Molecular Formula
- C9H19NNaO4S
- Molecular Mass
- 260.31 g/mol
Identifiers
CAS Registry Number
102601-34-3
SMILES
O=S(=O)(O)CC(O)CNC1CCCCC1.[Na]
InChI Key
SPWKBIUYKDBPGP-UHFFFAOYSA-N
InChI
InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-(Cyclohexylamino)-2-Hydroxy-, Sodium Salt (1:1) Systematic Name
- 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.31 g/mol | CAS Common Chemistry |
| 260.3109999999999 g/mol | RDKit | |
| 260.311 g/mol | RDKit | |
| 261.312 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)CC(O)CNC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19NO4S.Na/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8;/h8-11H,1-7H2,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=SPWKBIUYKDBPGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.63000000000001 Ų | RDKit |
| 86.63 Ų | RDKit | |
| LogP | -0.22340000000000004 | RDKit |
| -0.2234 | RDKit | |
| Molar Refractivity | 63.05210000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.093248368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 260.31 g/mol. Edit any field — others recompute live.
