SODIUM NAPHTHALENESULFONATE
General Information
| Mainterm | SODIUM NAPHTHALENESULFONATE |
| CAS Reg.No.(or other ID) | 1321-69-3 |
| Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23661867 |
| IUPAC Name | sodium;naphthalene-1-sulfonate |
| InChI | InChI=1S/C10H8O3S.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;/h1-7H,(H,11,12,13);/q;+1/p-1 |
| InChI Key | HIEHAIZHJZLEPQ-UHFFFAOYSA-M |
| Canonical SMILES | C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C10H7NaO3S |
| Wikipedia | sodium 1-naphthalenesulfonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.213 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 296.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B w M C B A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A D B U A A A G A Q A A A A A D A C A W A A w A c A A A A K A A i B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g I A O g A A A g A A U A A A A A A E A A C g A A A A A A A A A A A = = |
| Topological Polar Surface Area | 65.6 |
| Monoisotopic Mass | 230.001 |
| Exact Mass | 230.001 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| 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 | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | 1-naphthalene sulfonic acid or derivatives - 1-naphthalene sulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Organic alkali metal salt - Organic oxide - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Organic salt - Organic sodium salt - Aromatic homopolycyclic 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. |
From ClassyFire