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

Systemtic Name: 4-[2-(2,2-dimethyl-4-phenyl-thiochromen-6-yl)ethynyl]benzoic acid Openeye Name: 4-[2-(2,2-dimethyl-4-phenyl-thiochromen-6-yl)ethynyl]benzoic acid CAS Name: 4-[2-(2,2-dimethyl-4-phenyl-1-benzothiopyran-6-yl)ethynyl]benzoic acid IUPAC Name: 4-[2-(2,2-dimethyl-4-phenylthiochromen-6-yl)ethynyl]benzoic acid Traditional Name: 4-[2-(2,2-dimethyl-4-phenyl-thiochromen-6-yl)ethynyl]benzoic acid Formula: C26H20O2S MolecularWeight: 396.5008

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C=C(C2=C(S1)C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C

Isomeric SMILES

CC1(C=C(C2=C(S1)C=CC(=C2)C#CC3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4)C

InChI

InChI=1S/C26H20O2S/c1-26(2)17-23(20-6-4-3-5-7-20)22-16-19(12-15-24(22)29-26)9-8-18-10-13-21(14-11-18)25(27)28/h3-7,10-17H,1-2H3,(H,27,28)