5-isoquinolin-5-ylsulfonyl-2-nitro-4-(trifluoromethyl)aniline sulfate

Systemtic Name: 5-isoquinolin-5-ylsulfonyl-2-nitro-4-(trifluoromethyl)aniline sulfate Openeye Name: 5-(5-isoquinolylsulfonyl)-2-nitro-4-(trifluoromethyl)aniline sulfate CAS Name: 5-(5-isoquinolinylsulfonyl)-2-nitro-4-(trifluoromethyl)aniline sulfate IUPAC Name: 5-isoquinolin-5-ylsulfonyl-2-nitro-4-(trifluoromethyl)aniline sulfate Traditional Name: [5-(5-isoquinolylsulfonyl)-2-nitro-4-(trifluoromethyl)phenyl]amine sulfate Formula: C16H10F3N3O8S2-2 MolecularWeight: 493.39111

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)C3=CC(=C(C=C3C(F)(F)F)[N+](=O)[O-])N.[O-]S(=O)(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)C3=CC(=C(C=C3C(F)(F)F)[N+](=O)[O-])N.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/C16H10F3N3O4S.H2O4S/c17-16(18,19)11-6-13(22(23)24)12(20)7-15(11)27(25,26)14-3-1-2-9-8-21-5-4-10(9)14;1-5(2,3)4/h1-8H,20H2;(H2,1,2,3,4)/p-2