for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=C(C(=C(C(=N1)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+] |
|---|---|
| IUPAC Name | tetrasodium;3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl]diazenyl]-7-nitronaphthalene-1,5-disulfonate |
| InChIKey | XHWIRFKQZFSILU-UHFFFAOYSA-J |
| INCHI | 1S/C18H15N4O14PS2.4Na/c1-8-17(24)13(6-23)14(7-36-37(27,28)29)18(19-8)21-20-9-2-11-12(15(3-9)38(30,31)32)4-10(22(25)26)5-16(11)39(33,34)35;;;;/h2-6,24H,7H2,1H3,(H2,27,28,29)(H,30,31,32)(H,33,34,35);;;;/q;4*+1/p-4 |
| Isomeric SMILES | CC1=C(C(=C(C(=N1)N=NC2=CC3=C(C=C(C=C3S(=O)(=O)[O-])[N+](=O)[O-])C(=C2)S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+] |
| PubChem CID | 5311367 |
| Molecular Weight | 694.36 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Naphthalene sulfonic acids and derivatives |
| Intermediate Tree Nodes | Naphthalene sulfonates |
| Direct Parent | 1-naphthalene sulfonates |
| Alternative Parents | 1-naphthalene sulfonic acids and derivatives Nitronaphthalenes Pyridoxals and derivatives 1-sulfo,2-unsubstituted aromatic compounds Nitroaromatic compounds Aryl-aldehydes Methylpyridines Hydroxypyridines Alkyl phosphates Vinylogous acids Sulfonyls Organosulfonic acids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic sodium salts Hydrocarbon derivatives Organic cations |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - 2-nitronaphthalene - Pyridoxal - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Nitroaromatic compound - 4-pyridine carboxaldehyde - Aryl-aldehyde - Methylpyridine - Hydroxypyridine - Alkyl phosphate - Organic phosphoric acid derivative - Phosphoric acid ester - Pyridine - Organic sulfonic acid or derivatives - Vinylogous acid - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Azo compound - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organic oxoazanium - Organic alkali metal salt - Azacycle - Aldehyde - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: None, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 694.400 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 5 |
| Exact Mass | 693.904 Da |
| Monoisotopic Mass | 693.904 Da |
| Topological Polar Surface Area | 324.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 1170.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 5 |
