4-methylbenzenesulfonic acid; [(2S,3S)-2-(3-nitrophenyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]thallium

Systemtic Name: 4-methylbenzenesulfonic acid; [(2S,3S)-2-(3-nitrophenyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]thallium Openeye Name: 4-methylbenzenesulfonic acid; [(2S,3S)-2-(3-nitrophenyl)-4-oxo-chroman-3-yl]thallium CAS Name: 4-methylbenzenesulfonic acid; [(2S,3S)-2-(3-nitrophenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]thallium IUPAC Name: 4-methylbenzenesulfonic acid; [(2S,3S)-2-(3-nitrophenyl)-4-oxo-2,3-dihydrochromen-3-yl]thallium Traditional Name: [(2S,3S)-4-keto-2-(3-nitrophenyl)chroman-3-yl]thallium; tosylic acid Formula: C29H26NO10S2Tl MolecularWeight: 817.03074

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)C(C(O2)C3=CC(=CC=C3)[N+](=O)[O-])[Tl]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C2C(=C1)C(=O)[C@H]([C@@H](O2)C3=CC(=CC=C3)[N+](=O)[O-])[Tl]

InChI

InChI=1S/C15H10NO4.2C7H8O3S.Tl/c17-13-9-15(20-14-7-2-1-6-12(13)14)10-4-3-5-11(8-10)16(18)19;2*1-6-2-4-7(5-3-6)11(8,9)10;/h1-9,15H;2*2-5H,1H3,(H,8,9,10);/t15-;;;/m1.../s1