4-but-2-ynoxy-2-(phenylsulfinyl)octanoic acid

Systemtic Name: 4-but-2-ynoxy-2-(phenylsulfinyl)octanoic acid Openeye Name: 2-(benzenesulfinyl)-4-but-2-ynoxy-octanoic acid CAS Name: 2-(benzenesulfinyl)-4-but-2-ynoxyoctanoic acid IUPAC Name: 2-(benzenesulfinyl)-4-but-2-ynoxyoctanoic acid Traditional Name: 2-(benzenesulfinyl)-4-but-2-ynoxy-caprylic acid Formula: C18H24O4S MolecularWeight: 336.44576

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC(C(=O)O)S(=O)C1=CC=CC=C1)OCC#CC

Isomeric SMILES

CCCCC(CC(C(=O)O)S(=O)C1=CC=CC=C1)OCC#CC

InChI

InChI=1S/C18H24O4S/c1-3-5-10-15(22-13-6-4-2)14-17(18(19)20)23(21)16-11-8-7-9-12-16/h7-9,11-12,15,17H,3,5,10,13-14H2,1-2H3,(H,19,20)