2-[1-(1,3-benzodioxol-5-yl)-3-oxidanyl-propan-2-yl]sulfanylbenzoic acid

Systemtic Name: 2-[1-(1,3-benzodioxol-5-yl)-3-oxidanyl-propan-2-yl]sulfanylbenzoic acid Openeye Name: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-ethyl]sulfanylbenzoic acid CAS Name: 2-[[1-(1,3-benzodioxol-5-yl)-3-hydroxypropan-2-yl]thio]benzoic acid IUPAC Name: 2-[1-(1,3-benzodioxol-5-yl)-3-hydroxypropan-2-yl]sulfanylbenzoic acid Traditional Name: 2-[[2-(1,3-benzodioxol-5-yl)-1-methylol-ethyl]thio]benzoic acid Formula: C17H16O5S MolecularWeight: 332.37094

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CC(CO)SC3=CC=CC=C3C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CC(CO)SC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C17H16O5S/c18-9-12(23-16-4-2-1-3-13(16)17(19)20)7-11-5-6-14-15(8-11)22-10-21-14/h1-6,8,12,18H,7,9-10H2,(H,19,20)