4-[4-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperazin-1-yl]phenol; ethanedioic acid

Systemtic Name: 4-[4-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperazin-1-yl]phenol; ethanedioic acid Openeye Name: 4-[4-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperazin-1-yl]phenol; oxalic acid CAS Name: 4-[4-(5-tert-butyl-2-methylphenyl)sulfonyl-1-piperazinyl]phenol; oxalic acid IUPAC Name: 4-[4-(5-tert-butyl-2-methylphenyl)sulfonylpiperazin-1-yl]phenol; oxalic acid Traditional Name: 4-[4-(5-tert-butyl-2-methyl-phenyl)sulfonylpiperazino]phenol; oxalic acid Formula: C23H30N2O7S MolecularWeight: 478.5585

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(C)(C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)O.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(C)(C)C)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)O.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H28N2O3S.C2H2O4/c1-16-5-6-17(21(2,3)4)15-20(16)27(25,26)23-13-11-22(12-14-23)18-7-9-19(24)10-8-18;3-1(4)2(5)6/h5-10,15,24H,11-14H2,1-4H3;(H,3,4)(H,5,6)