sodium 3-carboxy-4-[[[2-chloranyl-5-(trifluoromethyl)phenyl]diazenyl]-ethyl-amino]benzenesulfonate

Systemtic Name: sodium 3-carboxy-4-[[[2-chloranyl-5-(trifluoromethyl)phenyl]diazenyl]-ethyl-amino]benzenesulfonate Openeye Name: sodium 3-carboxy-4-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethyl-amino]benzenesulfonate CAS Name: sodium 3-carboxy-4-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethylamino]benzenesulfonate IUPAC Name: sodium 3-carboxy-4-[[[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-ethylamino]benzenesulfonate Traditional Name: sodium 3-carboxy-4-[[2-chloro-5-(trifluoromethyl)phenyl]azo-ethyl-amino]besylate Formula: C16H12ClF3N3NaO5S MolecularWeight: 473.78656

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN(C1=C(C=C(C=C1)S(=O)(=O)[O-])C(=O)O)N=NC2=C(C=CC(=C2)C(F)(F)F)Cl.[Na+]

Isomeric SMILES

CCN(C1=C(C=C(C=C1)S(=O)(=O)[O-])C(=O)O)N=NC2=C(C=CC(=C2)C(F)(F)F)Cl.[Na+]

InChI

InChI=1S/C16H13ClF3N3O5S.Na/c1-2-23(14-6-4-10(29(26,27)28)8-11(14)15(24)25)22-21-13-7-9(16(18,19)20)3-5-12(13)17;/h3-8H,2H2,1H3,(H,24,25)(H,26,27,28);/q;+1/p-1