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Molecule
1-Naphthalenesulfonic Acid, 8-(Phenylamino)-, Magnesium Salt (2:1)
CAS: 18108-68-4 · C16H13MgNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18108-68-4
- Molecular Formula
- C16H13MgNO3S
- Molecular Mass
- 323.66 g/mol
Identifiers
CAS Registry Number
18108-68-4
SMILES
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12.[Mg]
InChI Key
SYSDOWAKFMNQLC-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO3S.Mg/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20);
Names and Synonyms
- 1-Naphthalenesulfonic Acid, 8-(Phenylamino)-, Magnesium Salt (2:1) Synonym
- 1-Naphthalenesulfonic acid, 8-(phenylamino)-, magnesium salt (2:1) Synonym
- 8-Anilino-1-naphthalenesulfonate magnesium salt Synonym
- ANS hemi-Mg salt Synonym
- 1-Naphthalenesulfonic acid, 8-anilino-, magnesium salt (2:1) Synonym
- Magnesium 1-anilino-8-naphthalenesulfonate Synonym
- Magnesium 8-anilino-1-naphthalenesulfonate Synonym
- 1-Anilino-8-naphthalenesulfonic acid magnesium salt Synonym
- 8-Anilinonaphthalene-1-sulfonic acid magnesium salt Synonym
- 1-Anilino-8-naphthalenesulfonate magnesium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.66 g/mol | CAS Common Chemistry |
| 323.65600000000006 g/mol | RDKit | |
| 323.656 g/mol | RDKit | |
| 325.665 g/mol | chempirical lib | |
| Canonical SMILES | [Mg].O=S(=O)(O)C1=CC=CC2=CC=CC(NC=3C=CC=CC3)=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO3S.Mg/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;/h1-11,17H,(H,18,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=SYSDOWAKFMNQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 8-(phenylamino)-, magnesium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 3.449300000000002 | RDKit |
| 3.4493 | RDKit | |
| Molar Refractivity | 89.24130000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 323.046655976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 323.66 g/mol. Edit any field — others recompute live.
