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

Systemtic Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]-2-fluoranyl-benzoic acid Openeye Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]-2-fluoro-benzoic acid CAS Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethyl-1-benzothiopyran-6-yl]ethynyl]-2-fluorobenzoic acid IUPAC Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]-2-fluorobenzoic acid Traditional Name: 4-[2-[4-(4-ethylphenyl)-2,2-dimethyl-thiochromen-6-yl]ethynyl]-2-fluoro-benzoic acid Formula: C28H23FO2S MolecularWeight: 442.544423

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=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

CCC1=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/C28H23FO2S/c1-4-18-7-11-21(12-8-18)24-17-28(2,3)32-26-14-10-19(15-23(24)26)5-6-20-9-13-22(27(30)31)25(29)16-20/h7-17H,4H2,1-3H3,(H,30,31)