| Canonical Smiles | C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)N)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])Cl)O)S(=O)(=O)O |
|---|---|
| IUPAC Name | 5-amino-3-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid |
| InChIKey | YWVCYGLMOFNBMY-UHFFFAOYSA-N |
| INCHI | 1S/C16H11ClN4O10S2/c17-9-3-7(21(24)25)4-11(15(9)22)19-20-14-12(33(29,30)31)2-6-1-8(32(26,27)28)5-10(18)13(6)16(14)23/h1-5,22-23H,18H2,(H,26,27,28)(H,29,30,31) |
| Isomeric SMILES | C1=C2C=C(C(=C(C2=C(C=C1S(=O)(=O)O)N)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])Cl)O)S(=O)(=O)O |
| Molecular Weight | 518.85 |
| Reaxy-Rn | 16746473 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=16746473&ln= |
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 | 2-naphthalene sulfonates |
| Alternative Parents | 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives Nitrophenols 1-sulfo,2-unsubstituted aromatic compounds Nitrobenzenes Nitroaromatic compounds O-chlorophenols 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Organosulfonic acids Sulfonyls Azo compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives Organic salts Organic cations |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 2-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 1-naphthol - Nitrophenol - Arylsulfonic acid or derivatives - Nitrobenzene - 1-sulfo,2-unsubstituted aromatic compound - 2-halophenol - Nitroaromatic compound - 2-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - Azo compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organic salt - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Organic cation - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 518.900 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 4 |
| Exact Mass | 517.961 Da |
| Monoisotopic Mass | 517.961 Da |
| Topological Polar Surface Area | 263.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 979.000 |
| 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 | 1 |
