METHYL NAPHTHALENE SULFONIC ACID-FORMALDEHYDE CONDENSATE, SODIUM SALT
General Information
| Mainterm | METHYL NAPHTHALENE SULFONIC ACID-FORMALDEHYDE CONDENSATE, SODIUM SALT |
| CAS Reg.No.(or other ID) | 9008-64-4 |
| Regnum |
176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 90478053 |
| IUPAC Name | sodium;acetaldehyde;naphthalene-1-sulfonate |
| InChI | InChI=1S/C10H8O3S.C2H4O.Na/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-2-3;/h1-7H,(H,11,12,13);2H,1H3;/q;;+1/p-1 |
| InChI Key | NLIVJAQSASEURB-UHFFFAOYSA-M |
| Canonical SMILES | CC=O.C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)[O-].[Na+] |
| Molecular Formula | C12H11NaO4S |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 274.266 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Complexity | 307.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w O 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 g Q A A A A A D A C g 2 A I y A c A A A A K I A i h S g 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 | 82.6 |
| Monoisotopic Mass | 274.028 |
| Exact Mass | 274.028 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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 | 3 |
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 | Not available |
| Substituents | 1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 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 - Aldehyde - Organic oxygen compound - Organic salt - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Short-chain aldehyde - Organosulfur compound - Organooxygen compound - Carbonyl group - Organic cation - 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