3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl 4-methylbenzenesulfonate

Systemtic Name: 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl 4-methylbenzenesulfonate Openeye Name: 3-[5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 3-[5-cyano-1-(4-fluorophenyl)-3H-isobenzofuran-1-yl]propyl ester IUPAC Name: 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 3-[5-cyano-1-(4-fluorophenyl)phthalan-1-yl]propyl ester Formula: C25H22FNO4S MolecularWeight: 451.509883

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2(C3=C(CO2)C=C(C=C3)C#N)C4=CC=C(C=C4)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCC2(C3=C(CO2)C=C(C=C3)C#N)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H22FNO4S/c1-18-3-10-23(11-4-18)32(28,29)31-14-2-13-25(21-6-8-22(26)9-7-21)24-12-5-19(16-27)15-20(24)17-30-25/h3-12,15H,2,13-14,17H2,1H3