4-[2-[7-fluoranyl-2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]benzoic acid

Systemtic Name: 4-[2-[7-fluoranyl-2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]benzoic acid Openeye Name: 4-[2-[7-fluoro-2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]benzoic acid CAS Name: 4-[2-[7-fluoro-2,2-dimethyl-4-(4-methylphenyl)-1-benzothiopyran-6-yl]ethynyl]benzoic acid IUPAC Name: 4-[2-[7-fluoro-2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]benzoic acid Traditional Name: 4-[2-[7-fluoro-2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]benzoic acid Formula: C27H21FO2S MolecularWeight: 428.517843

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C(=C3)F)C#CC4=CC=C(C=C4)C(=O)O)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C(=C3)F)C#CC4=CC=C(C=C4)C(=O)O)(C)C

InChI

InChI=1S/C27H21FO2S/c1-17-4-9-19(10-5-17)23-16-27(2,3)31-25-15-24(28)21(14-22(23)25)13-8-18-6-11-20(12-7-18)26(29)30/h4-7,9-12,14-16H,1-3H3,(H,29,30)