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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 Weight:
624.5640000000002 g/mol
Names and Synonyms:
1-Naphthalenesulfonic Acid, 4,4′-[(2,4-Dihydroxy-1,3-Phenylene)Bis(2,1-Diazenediyl)]Bis-, Sodium Salt (1:2)
Common Name
Acid Brown 14
Synonym
Acid Brown RD Resorcine
Synonym
Concorde Leather Brown LRN
Synonym
Anadurm Brown A-D
Synonym
Dinacid Resourcine Brown RD
Synonym
Pacid Brown RD
Synonym
Albion Leather Brown RD
Synonym
Eniavel Brown RN
Synonym
Acid Brown R
Synonym
Lecotan Brown GRH
Synonym
Colocid Brown RD
Synonym
Sandolan Brown E-R
Synonym
Multicuer Brown MNA
Synonym
Atul Acid Brown NR
Synonym
Acid TSA Brown 14
Synonym
Concorde Acid Brown L-R
Synonym
Coriamin Brown E 2R
Synonym
Kemacid Resorcinol Brown RD
Synonym
Dermacid Brown LRN
Synonym
Takaoka Acid Brown RX
Synonym
Acid Brown GR
Synonym
Formo Brown BRF
Synonym
Acid Resorcine Brown RD
Synonym
Acid Brown RD
Synonym
Fabracid Resorcine Brown S-R
Synonym
Indacid Resorcine Brown RD
Synonym
Leather Brown RRN
Synonym
Best Acid Brown R
Synonym
C.I. Acid Brown 14
Synonym
Resorcin Brown R
Synonym
Solar Brown RX
Synonym
Shikiso Acid Brown RX
Synonym
Resorcine brown sodium
Synonym
Resorcine Brown RN
Synonym
Resorcine Brown 3R Extra
Synonym
Resorcine Brown R
Synonym
Resorcin Brown RN
Synonym
Nitto Acid Brown RX
Synonym
Naphthalene Leather Brown AD
Synonym
Mitsui Acid Brown 3R
Synonym
Mitsui Acid Brown R
Synonym
Hispacid Brown RRN
Synonym
Hidacid Resorcin Brown R
Synonym
Hexaderm Brown DA
Synonym
Fenazo Brown N
Synonym
Dermina Brown G
Synonym
Curol Brown R
Synonym
Crispin Brown W
Synonym
Coriamine Brown 3R
Synonym
Calcocid Brown RD Extra
Synonym
Brown 5EMBL
Synonym
Brasilan Brown RN
Synonym
Atul Resorcine Brown RD
Synonym
Amacid Resorcine Brown 2R
Synonym
Acid Leather Brown CM
Synonym
Aciderm Brown GRF
Synonym
Acid Brown M
Synonym
C.I. 20195
Synonym
1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(azo)]bis-, disodium salt
Synonym
C.I. Acid Brown 14, disodium salt
Synonym
1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2)
Synonym
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(N=Nc2ccc(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12.[Na].[Na]
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);;
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 624.5640000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 624.036144096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 42 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 5 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 198.64 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 5.966800000000006 | RDKit |
| molecular_mass | 624.56 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);; None | Legacy Database |
| cas-inchi-key | InChIKey=LKXWTCDNCMRMLN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 157.15679999999983 | RDKit |