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Molecule
7,7′-(Carbonyldiimino)Bis[4-Hydroxy-2-Naphthalenesulfonic Acid]
CAS: 134-47-4 · C21H16N2O9S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134-47-4
- Molecular Formula
- C21H16N2O9S2
- Molecular Mass
- 504.50 g/mol
Identifiers
CAS Registry Number
134-47-4
SMILES
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChI Key
PCGISRHGYLRXSR-UHFFFAOYSA-N
InChI
InChI=1S/C21H16N2O9S2/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)
Names and Synonyms
- 7,7′-(Carbonyldiimino)Bis[4-Hydroxy-2-Naphthalenesulfonic Acid] Synonym
- 2-Naphthalenesulfonic acid, 7,7′-(carbonyldiimino)bis[4-hydroxy- Synonym
- 2-Naphthalenesulfonic acid, 7,7′-ureylenebis[4-hydroxy- Synonym
- 1-Naphthol-3-sulfonic acid, 6,6′-ureylenebis- Synonym
- 7,7′-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid] Synonym
- I Acid Urea Synonym
- J acid urea Synonym
- N,N′-Bis[1-oxy-3-sulfonaphthyl(6)]urea Synonym
- N,N′-Bis[1-hydroxy-3-sulfonaphthyl(6)]urea Synonym
- N,N′-Bis(7-sulfo-5-hydroxy-2-naphthyl)urea Synonym
- N,N′-Bis(5-hydroxy-7-sulfo-2-naphthyl)urea Synonym
- 6,6′-Ureylenebis(1-naphthol-3-sulfonic acid) Synonym
- Urea J Acid Synonym
- 7,7′-Ureylenebis(4-hydroxy-2-naphthalenesulfonic acid) Synonym
- Scarlet Acid Synonym
- 5,5′-Dihydroxy-2,2′-dinaphthylcarbamide-7,7′-disulfonic acid Synonym
- Carbonyl J Synonym
- NSC 1699 Synonym
- NSC 45174 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.50 g/mol | CAS Common Chemistry |
| 504.49800000000016 g/mol | RDKit | |
| 504.498 g/mol | RDKit | |
| 504.484 g/mol | chempirical lib | |
| Canonical SMILES | 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/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=PCGISRHGYLRXSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7,7′-(Carbonyldiimino)bis[4-hydroxy-2-naphthalenesulfonic acid] | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 |
| 190.33 Ų | RDKit | |
| LogP | 3.5416000000000007 | RDKit |
| 3.5416 | RDKit | |
| Molar Refractivity | 123.49620000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 504.029722092 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 |
|---|
200 ppm
180
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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.
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MW = 504.50 g/mol. Edit any field — others recompute live.
