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Molecule
1-Butanesulfonic Acid, 4-Chloro-1-Hydroxy-, Sodium Salt (1:1)
CAS: 54322-20-2 · C4H9ClNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54322-20-2
- Molecular Formula
- C4H9ClNaO4S
- Molecular Mass
- 211.62 g/mol
Identifiers
CAS Registry Number
54322-20-2
SMILES
O=S(=O)(O)C(O)CCCCl.[Na]
InChI Key
YCJHDACSGJKCFI-UHFFFAOYSA-N
InChI
InChI=1S/C4H9ClO4S.Na/c5-3-1-2-4(6)10(7,8)9;/h4,6H,1-3H2,(H,7,8,9);
Names and Synonyms
- 1-Butanesulfonic Acid, 4-Chloro-1-Hydroxy-, Sodium Salt (1:1) Systematic Name
- 1-Butanesulfonic acid, 4-chloro-1-hydroxy-, sodium salt (1:1) Synonym
- 1-Butanesulfonic acid, 4-chloro-1-hydroxy-, monosodium salt Synonym
- Sodium 4-chloro-1-hydroxybutanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 211.62 g/mol | CAS Common Chemistry |
| 211.62199999999996 g/mol | RDKit | |
| 211.622 g/mol | RDKit | |
| 212.62 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C(O)CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H9ClO4S.Na/c5-3-1-2-4(6)10(7,8)9;/h4,6H,1-3H2,(H,7,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=YCJHDACSGJKCFI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Butanesulfonic acid, 4-chloro-1-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.60000000000001 Ų | RDKit |
| 74.6 Ų | RDKit | |
| LogP | -0.16920000000000024 | RDKit |
| -0.1692 | RDKit | |
| Molar Refractivity | 43.26340000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 210.980776728 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 |
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200 ppm
180
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120
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20
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 = 211.62 g/mol. Edit any field — others recompute live.
