3-(1,3-benzodioxol-5-yl)-3-phenylsulfanyl-propanoic acid

Systemtic Name: 3-(1,3-benzodioxol-5-yl)-3-phenylsulfanyl-propanoic acid Openeye Name: 3-(1,3-benzodioxol-5-yl)-3-phenylsulfanyl-propanoic acid CAS Name: 3-(1,3-benzodioxol-5-yl)-3-(phenylthio)propanoic acid IUPAC Name: 3-(1,3-benzodioxol-5-yl)-3-phenylsulfanylpropanoic acid Traditional Name: 3-(1,3-benzodioxol-5-yl)-3-(phenylthio)propionic acid Formula: C16H14O4S MolecularWeight: 302.34496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)SC3=CC=CC=C3

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)C(CC(=O)O)SC3=CC=CC=C3

InChI

InChI=1S/C16H14O4S/c17-16(18)9-15(21-12-4-2-1-3-5-12)11-6-7-13-14(8-11)20-10-19-13/h1-8,15H,9-10H2,(H,17,18)