DISODIUM BISPHENOL A
General Information
| Mainterm | DISODIUM BISPHENOL A |
| CAS Reg.No.(or other ID) | 2444-90-8 |
| Regnum |
177.1580 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 17127 |
| IUPAC Name | disodium;4-[2-(4-oxidophenyl)propan-2-yl]phenolate |
| InChI | InChI=1S/C15H16O2.2Na/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;;/h3-10,16-17H,1-2H3;;/q;2*+1/p-2 |
| InChI Key | WGMBWDBRVAKMOO-UHFFFAOYSA-L |
| Canonical SMILES | CC(C)(C1=CC=C(C=C1)[O-])C2=CC=C(C=C2)[O-].[Na+].[Na+] |
| Molecular Formula | C15H14Na2O2 |
| Wikipedia | disodium bisphenol a |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 272.255 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 209.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M D A 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 A B Q A A A G g A A A A A A D g S A m A A y B o A A A A C A A i B C A A A C A A A g I A A I i A A G C I g I J i K A E R K A M A A k w B E I i A e A w P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 46.1 |
| Monoisotopic Mass | 272.079 |
| Exact Mass | 272.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| 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 | Benzene and substituted derivatives |
| Subclass | Diphenylmethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylmethanes |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Diphenylmethane - Phenylpropane - Phenoxide - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
From ClassyFire