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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)
Acid Brown 14
Acid Brown RD Resorcine
Concorde Leather Brown LRN
Anadurm Brown A-D
Dinacid Resourcine Brown RD
Pacid Brown RD
Albion Leather Brown RD
Eniavel Brown RN
Acid Brown R
Lecotan Brown GRH
Colocid Brown RD
Sandolan Brown E-R
Multicuer Brown MNA
Atul Acid Brown NR
Acid TSA Brown 14
Concorde Acid Brown L-R
Coriamin Brown E 2R
Kemacid Resorcinol Brown RD
Dermacid Brown LRN
Takaoka Acid Brown RX
Acid Brown GR
Formo Brown BRF
Acid Resorcine Brown RD
Acid Brown RD
Fabracid Resorcine Brown S-R
Indacid Resorcine Brown RD
Leather Brown RRN
Best Acid Brown R
C.I. Acid Brown 14
Resorcin Brown R
Solar Brown RX
Shikiso Acid Brown RX
Resorcine brown sodium
Resorcine Brown RN
Resorcine Brown 3R Extra
Resorcine Brown R
Resorcin Brown RN
Nitto Acid Brown RX
Naphthalene Leather Brown AD
Mitsui Acid Brown 3R
Mitsui Acid Brown R
Hispacid Brown RRN
Hidacid Resorcin Brown R
Hexaderm Brown DA
Fenazo Brown N
Dermina Brown G
Curol Brown R
Crispin Brown W
Coriamine Brown 3R
Calcocid Brown RD Extra
Brown 5EMBL
Brasilan Brown RN
Atul Resorcine Brown RD
Amacid Resorcine Brown 2R
Acid Leather Brown CM
Aciderm Brown GRF
Acid Brown M
C.I. 20195
1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(azo)]bis-, disodium salt
C.I. Acid Brown 14, disodium salt
1-Naphthalenesulfonic acid, 4,4′-[(2,4-dihydroxy-1,3-phenylene)bis(2,1-diazenediyl)]bis-, sodium salt (1:2)
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 |
