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

Systemtic Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dihexadecylsulfamoyl)benzoic acid Openeye Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dihexadecylsulfamoyl)benzoic acid CAS Name: 3-[(3-bromophenyl)methylthio]-5-(dihexadecylsulfamoyl)benzoic acid IUPAC Name: 3-[(3-bromophenyl)methylsulfanyl]-5-(dihexadecylsulfamoyl)benzoic acid Traditional Name: 3-[(3-bromobenzyl)thio]-5-(dicetylsulfamoyl)benzoic acid Formula: C46H76BrNO4S2 MolecularWeight: 851.13394

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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