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Molecule
4-Hydroxy-6-[(3-Sulfophenyl)Amino]-2-Naphthalenesulfonic Acid
CAS: 25251-42-7 · C16H13NO7S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25251-42-7
- Molecular Formula
- C16H13NO7S2
- Molecular Mass
- 395.41 g/mol
Identifiers
CAS Registry Number
25251-42-7
SMILES
O=S(=O)(O)c1cccc(Nc2ccc3cc(S(=O)(=O)O)cc(O)c3c2)c1
InChI Key
LSDXXYNYKPLONE-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)
Names and Synonyms
- 4-Hydroxy-6-[(3-Sulfophenyl)Amino]-2-Naphthalenesulfonic Acid Systematic Name
- 2-Naphthalenesulfonic acid, 4-hydroxy-6-[(3-sulfophenyl)amino]- Synonym
- 1-Naphthol-3-sulfonic acid, 7-m-sulfoanilino- Synonym
- 4-Hydroxy-6-[(3-sulfophenyl)amino]-2-naphthalenesulfonic acid Synonym
- 2-N-Phenylamino-8-hydroxynaphthalene-6,3′-disulfonic acid Synonym
- 1-Hydroxy-7-(m-sulfoanilino)naphthalene-3-sulfonic acid Synonym
- 4-Hydroxy-6-(3-sulfophenylamino)-2-naphthalenesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 395.41 g/mol | CAS Common Chemistry |
| 395.4140000000001 g/mol | RDKit | |
| 395.414 g/mol | RDKit | |
| 395.4 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C(C1)NC=2C=CC3=CC(=CC(O)=C3C2)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LSDXXYNYKPLONE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Hydroxy-6-[(3-sulfophenyl)amino]-2-naphthalenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 141.0 Ų | RDKit |
| LogP | 2.782400000000001 | RDKit |
| 2.7824 | RDKit | |
| Molar Refractivity | 94.96670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 395.0133437559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 395.41 g/mol. Edit any field — others recompute live.
