chloranylbenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-sulfanylphenyl)prop-2-enoic acid

Systemtic Name: chloranylbenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-sulfanylphenyl)prop-2-enoic acid Openeye Name: chlorobenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-sulfanylphenyl)prop-2-enoic acid CAS Name: chlorobenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-mercaptophenyl)-2-propenoic acid IUPAC Name: chlorobenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-sulfanylphenyl)prop-2-enoic acid Traditional Name: chlorobenzene; (E)-3-(3,4-dimethoxyphenyl)-3-(4-mercaptophenyl)acrylic acid Formula: C23H21ClO4S MolecularWeight: 428.92844

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=CC(=O)O)C2=CC=C(C=C2)S)OC.C1=CC=C(C=C1)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)/C(=C/C(=O)O)/C2=CC=C(C=C2)S)OC.C1=CC=C(C=C1)Cl

InChI

InChI=1S/C17H16O4S.C6H5Cl/c1-20-15-8-5-12(9-16(15)21-2)14(10-17(18)19)11-3-6-13(22)7-4-11;7-6-4-2-1-3-5-6/h3-10,22H,1-2H3,(H,18,19);1-5H/b14-10+;