3-[(3-bromophenyl)methylsulfanyl]-5-(dibutylsulfamoyl)benzoic acid

Systemtic Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dibutylsulfamoyl)benzoic acid Openeye Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dibutylsulfamoyl)benzoic acid CAS Name: 3-[(3-bromophenyl)methylthio]-5-(dibutylsulfamoyl)benzoic acid IUPAC Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dibutylsulfamoyl)benzoic acid Traditional Name: 3-[(3-bromobenzyl)thio]-5-(dibutylsulfamoyl)benzoic acid Formula: C22H28BrNO4S2 MolecularWeight: 514.49602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCCC)S(=O)(=O)C1=CC(=CC(=C1)SCC2=CC(=CC=C2)Br)C(=O)O

Isomeric SMILES

CCCCN(CCCC)S(=O)(=O)C1=CC(=CC(=C1)SCC2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C22H28BrNO4S2/c1-3-5-10-24(11-6-4-2)30(27,28)21-14-18(22(25)26)13-20(15-21)29-16-17-8-7-9-19(23)12-17/h7-9,12-15H,3-6,10-11,16H2,1-2H3,(H,25,26)