4-[2-(4,4-dimethyl-1-oxidanylidene-2,3-dihydrothiochromen-6-yl)heptoxy]benzoic acid

Systemtic Name: 4-[2-(4,4-dimethyl-1-oxidanylidene-2,3-dihydrothiochromen-6-yl)heptoxy]benzoic acid Openeye Name: 4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)heptoxy]benzoic acid CAS Name: 4-[2-(4,4-dimethyl-1-oxo-2,3-dihydro-1-benzothiopyran-6-yl)heptoxy]benzoic acid IUPAC Name: 4-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)heptoxy]benzoic acid Traditional Name: 4-[2-(1-keto-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptoxy]benzoic acid Formula: C25H32O4S MolecularWeight: 428.58418

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(COC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)S(=O)CCC3(C)C

Isomeric SMILES

CCCCCC(COC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)S(=O)CCC3(C)C

InChI

InChI=1S/C25H32O4S/c1-4-5-6-7-20(17-29-21-11-8-18(9-12-21)24(26)27)19-10-13-23-22(16-19)25(2,3)14-15-30(23)28/h8-13,16,20H,4-7,14-15,17H2,1-3H3,(H,26,27)