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Molecule
1-Naphthalenesulfonic Acid, 4,4′-[(2,4-Dihydroxy-1,3-Phenylene)Bis(2,1-Diazenediyl)]Bis-, Sodium Salt (1:2)
CAS: 5850-16-8 · C26H18N4Na2O8S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5850-16-8
- Molecular Formula
- C26H18N4Na2O8S2
- Molecular Mass
- 624.56 g/mol
Identifiers
CAS Registry Number
5850-16-8
SMILES
O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12.[Na].[Na]
InChI Key
LKXWTCDNCMRMLN-UHFFFAOYSA-N
InChI
InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);;
Names and Synonyms
- 1-Naphthalenesulfonic Acid, 4,4′-[(2,4-Dihydroxy-1,3-Phenylene)Bis(2,1-Diazenediyl)]Bis-, Sodium Salt (1:2) Systematic Name
- 1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2) Synonym
- C.I. Acid Brown 14, disodium salt Synonym
- 1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(azo)]bis-, disodium salt Synonym
- C.I. 20195 Synonym
- Acid Brown M Synonym
- Aciderm Brown GRF Synonym
- Acid Leather Brown CM Synonym
- Amacid Resorcine Brown 2R Synonym
- Atul Resorcine Brown RD Synonym
- Brasilan Brown RN Synonym
- Brown 5EMBL Synonym
- Calcocid Brown RD Extra Synonym
- Coriamine Brown 3R Synonym
- Crispin Brown W Synonym
- Curol Brown R Synonym
- Dermina Brown G Synonym
- Fenazo Brown N Synonym
- Hexaderm Brown DA Synonym
- Hidacid Resorcin Brown R Synonym
- Hispacid Brown RRN Synonym
- Mitsui Acid Brown R Synonym
- Mitsui Acid Brown 3R Synonym
- Naphthalene Leather Brown AD Synonym
- Nitto Acid Brown RX Synonym
- Resorcin Brown RN Synonym
- Resorcine Brown R Synonym
- Resorcine Brown 3R Extra Synonym
- Resorcine Brown RN Synonym
- Resorcine brown sodium Synonym
- Shikiso Acid Brown RX Synonym
- Solar Brown RX Synonym
- Resorcin Brown R Synonym
- C.I. Acid Brown 14 Synonym
- Best Acid Brown R Synonym
- Leather Brown RRN Synonym
- Indacid Resorcine Brown RD Synonym
- Fabracid Resorcine Brown S-R Synonym
- Acid Brown RD Synonym
- Acid Resorcine Brown RD Synonym
- Formo Brown BRF Synonym
- Acid Brown GR Synonym
- Takaoka Acid Brown RX Synonym
- Dermacid Brown LRN Synonym
- Kemacid Resorcinol Brown RD Synonym
- Coriamin Brown E 2R Synonym
- Concorde Acid Brown L-R Synonym
- Acid TSA Brown 14 Synonym
- Atul Acid Brown NR Synonym
- Multicuer Brown MNA Synonym
- Sandolan Brown E-R Synonym
- Colocid Brown RD Synonym
- Lecotan Brown GRH Synonym
- Acid Brown R Synonym
- Eniavel Brown RN Synonym
- Albion Leather Brown RD Synonym
- Pacid Brown RD Synonym
- Dinacid Resourcine Brown RD Synonym
- Anadurm Brown A-D Synonym
- Concorde Leather Brown LRN Synonym
- Acid Brown RD Resorcine Synonym
- Acid Brown 14 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 624.56 g/mol | CAS Common Chemistry |
| 624.5640000000002 g/mol | RDKit | |
| 624.564 g/mol | RDKit | |
| 626.566 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(O)C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)O)=C2O)C=5C=CC=CC51 | CAS Common Chemistry |
| InChI | InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,31-32H,(H,33,34,35)(H,36,37,38);; | CAS Common Chemistry |
| InChI Key | InChIKey=LKXWTCDNCMRMLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 198.64 Ų | RDKit |
| LogP | 5.966800000000006 | RDKit |
| 5.9668 | RDKit | |
| Molar Refractivity | 157.15679999999983 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 624.036144096 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.
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MW = 624.56 g/mol. Edit any field — others recompute live.
