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

Systemtic Name: 4-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]-2-fluoranyl-benzoic acid Openeye Name: 4-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]-2-fluoro-benzoic acid CAS Name: 4-[2-[2,2-dimethyl-4-(4-methylphenyl)-1-benzothiopyran-6-yl]ethynyl]-2-fluorobenzoic acid IUPAC Name: 4-[2-[2,2-dimethyl-4-(4-methylphenyl)thiochromen-6-yl]ethynyl]-2-fluorobenzoic acid Traditional Name: 4-[2-[2,2-dimethyl-4-(p-tolyl)thiochromen-6-yl]ethynyl]-2-fluoro-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)C#CC4=CC(=C(C=C4)C(=O)O)F)(C)C

Isomeric SMILES

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

InChI

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