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Molecule
Sodium 1-Naphthalenesulfonate
CAS: 130-14-3 · C10H8NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-14-3
- Molecular Formula
- C10H8NaO3S
- Molecular Mass
- 231.23 g/mol
Identifiers
CAS Registry Number
130-14-3
SMILES
O=S(=O)(O)c1cccc2ccccc12.[Na]
InChI Key
CRVVHBFLWWQMPT-UHFFFAOYSA-N
InChI
InChI=1S/C10H8O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13);
Names and Synonyms
- Sodium 1-Naphthalenesulfonate Synonym
- 1-Naphthalenesulfonic acid, sodium salt (1:1) Synonym
- 1-Naphthalenesulfonic acid, sodium salt Synonym
- Alpha salt Synonym
- α-Naphthalenesulfonic acid sodium salt Synonym
- Sodium α-naphthalenesulfonate Synonym
- Sodium α-naphthalenesulfonic acid Synonym
- Sodium α-naphthylsulfonate Synonym
- Sodium 1-naphthalenesulfonate Synonym
- Sodium 1-naphthylsulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.23 g/mol | CAS Common Chemistry |
| 231.228 g/mol | RDKit | |
| 232.229 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=CRVVHBFLWWQMPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <300 °C | CAS Common Chemistry |
| Name | Sodium 1-naphthalenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 1.7057 | RDKit |
| 1.72 | chempirical lib | |
| Molar Refractivity | 59.516600000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.009184396 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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140
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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 = 231.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8NaO3S.
