1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-sulfonic acid

Systemtic Name: 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-4-sulfonic acid Openeye Name: 1-[2-[4-(2-isopropylphenyl)sulfanyl-3-nitro-phenyl]prop-2-enoyl]piperidine-4-sulfonic acid CAS Name: 1-[2-[3-nitro-4-[(2-propan-2-ylphenyl)thio]phenyl]-1-oxoprop-2-enyl]-4-piperidinesulfonic acid IUPAC Name: 1-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-sulfonic acid Traditional Name: 1-[2-[3-nitro-4-(o-cumenylthio)phenyl]acryloyl]piperidine-4-sulfonic acid Formula: C23H26N2O6S2 MolecularWeight: 490.59234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCC(CC3)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)C1=CC=CC=C1SC2=C(C=C(C=C2)C(=C)C(=O)N3CCC(CC3)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C23H26N2O6S2/c1-15(2)19-6-4-5-7-21(19)32-22-9-8-17(14-20(22)25(27)28)16(3)23(26)24-12-10-18(11-13-24)33(29,30)31/h4-9,14-15,18H,3,10-13H2,1-2H3,(H,29,30,31)