4-[(3-bromophenyl)methylsulfanyl]-3-(dihexadecylsulfamoyl)benzoic acid

Systemtic Name: 4-[(3-bromophenyl)methylsulfanyl]-3-(dihexadecylsulfamoyl)benzoic acid Openeye Name: 4-[(3-bromophenyl)methylsulfanyl]-3-(dihexadecylsulfamoyl)benzoic acid CAS Name: 4-[(3-bromophenyl)methylthio]-3-(dihexadecylsulfamoyl)benzoic acid IUPAC Name: 4-[(3-bromophenyl)methylsulfanyl]-3-(dihexadecylsulfamoyl)benzoic acid Traditional Name: 4-[(3-bromobenzyl)thio]-3-(dicetylsulfamoyl)benzoic acid Formula: C46H76BrNO4S2 MolecularWeight: 851.13394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)SCC2=CC(=CC=C2)Br

Isomeric SMILES

CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)SCC2=CC(=CC=C2)Br

InChI

InChI=1S/C46H76BrNO4S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36-48(37-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54(51,52)45-39-42(46(49)50)34-35-44(45)53-40-41-32-31-33-43(47)38-41/h31-35,38-39H,3-30,36-37,40H2,1-2H3,(H,49,50)