4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid

Systemtic Name: 4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid Openeye Name: 4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid CAS Name: 4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid IUPAC Name: 4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid Traditional Name: 4-[(Z)-2-(3,3-dimethyl-2,4-dihydro-1,5-benzoxathiepin-7-yl)prop-1-enyl]benzoic acid Formula: C21H22O3S MolecularWeight: 354.46258

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)OCC(CS3)(C)C

Isomeric SMILES

C/C(=C/C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)OCC(CS3)(C)C

InChI

InChI=1S/C21H22O3S/c1-14(10-15-4-6-16(7-5-15)20(22)23)17-8-9-18-19(11-17)25-13-21(2,3)12-24-18/h4-11H,12-13H2,1-3H3,(H,22,23)/b14-10-