2,4-DIAMINOBENZENESULFONIC ACID, CALCIUM SALT (2:1)
General Information
| Mainterm | 2,4-DIAMINOBENZENESULFONIC ACID, CALCIUM SALT (2:1) |
| CAS Reg.No.(or other ID) | 51247-58-6 |
| Regnum |
177.2550 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 171002 |
| IUPAC Name | calcium;2,4-diaminobenzenesulfonate |
| InChI | InChI=1S/2C6H8N2O3S.Ca/c2*7-4-1-2-6(5(8)3-4)12(9,10)11;/h2*1-3H,7-8H2,(H,9,10,11);/q;;+2/p-2 |
| InChI Key | MOULIFDXMDLHBH-UHFFFAOYSA-L |
| Canonical SMILES | C1=CC(=C(C=C1N)N)S(=O)(=O)[O-].C1=CC(=C(C=C1N)N)S(=O)(=O)[O-].[Ca+2] |
| Molecular Formula | C12H14CaN4O6S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 414.464 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 0 |
| Complexity | 233.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z u A B g A A g 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 H A Q Q A A A A C A i B U A A w w Y B A A A K A A C R C Q H D C A E A g A g A I i B w A Z I g I I C K A 0 d G A I A B g k A A I y A c Q A A A A A A Q A A A Q A A Q A A C A A A C A A C A A A A A A A A A A = = |
| Topological Polar Surface Area | 235.0 |
| Monoisotopic Mass | 413.998 |
| Exact Mass | 413.998 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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