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2-Naphthalenesulfonic Acid, 7,7′-(Carbonyldiimino)Bis[4-Hydroxy-, Sodium Salt (1:2)
CAS: 20324-87-2 | C21H16N2Na2O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20324-87-2
Molecular Formula:
C21H16N2Na2O9S2
Molecular Mass:
550.48 g/mol
Names and Synonyms:
2-Naphthalenesulfonic Acid, 7,7′-(Carbonyldiimino)Bis[4-Hydroxy-, Sodium Salt (1:2)
2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2)
2-Naphthalenesulfonic acid, 7,7′-ureylenebis[4-hydroxy-, disodium salt
2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, disodium salt
AMI 1
Identifiers:
SMILES:
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChI:
InChI=1S/C21H16N2O9S2.2Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 550.48 g/mol | CAS Common Chemistry |
| 550.4780000000002 g/mol | RDKit | |
| 550.009260652 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(NC=1C=CC2=C(O)C=C(C=C2C1)S(=O)(=O)O)NC=3C=CC4=C(O)C=C(C=C4C3)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C21H16N2O9S2.2Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);; | CAS Common Chemistry |
| InChI Key | InChIKey=XLIPHHWWFKHEIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 190.32999999999998 Ų | RDKit |
| LogP | 2.7799999999999994 | RDKit |
| Molar Refractivity | 135.0042 | RDKit |
