[(2S,3S)-6-chloranyl-2-(3-nitrophenyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]thallium; 4-methylbenzenesulfonic acid

Systemtic Name: [(2S,3S)-6-chloranyl-2-(3-nitrophenyl)-4-oxidanylidene-2,3-dihydrochromen-3-yl]thallium; 4-methylbenzenesulfonic acid Openeye Name: [(2S,3S)-6-chloro-2-(3-nitrophenyl)-4-oxo-chroman-3-yl]thallium; 4-methylbenzenesulfonic acid CAS Name: [(2S,3S)-6-chloro-2-(3-nitrophenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]thallium; 4-methylbenzenesulfonic acid IUPAC Name: [(2S,3S)-6-chloro-2-(3-nitrophenyl)-4-oxo-2,3-dihydrochromen-3-yl]thallium; 4-methylbenzenesulfonic acid Traditional Name: [(2S,3S)-6-chloro-4-keto-2-(3-nitrophenyl)chroman-3-yl]thallium; tosylic acid Formula: C29H25ClNO10S2Tl MolecularWeight: 851.4758

Click to see the large picture

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

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=CC(=C1)[N+](=O)[O-])[C@H]2[C@@H](C(=O)C3=C(O2)C=CC(=C3)Cl)[Tl]

InChI

InChI=1S/C15H9ClNO4.2C7H8O3S.Tl/c16-10-4-5-14-12(7-10)13(18)8-15(21-14)9-2-1-3-11(6-9)17(19)20;2*1-6-2-4-7(5-3-6)11(8,9)10;/h1-8,15H;2*2-5H,1H3,(H,8,9,10);/t15-;;;/m1.../s1