6-[3-[ethyl(heptyl)amino]-2-oxidanyl-propoxy]-1-benzofuran-3-one; 4-methylbenzenesulfonic acid

Systemtic Name: 6-[3-[ethyl(heptyl)amino]-2-oxidanyl-propoxy]-1-benzofuran-3-one; 4-methylbenzenesulfonic acid Openeye Name: 6-[3-[ethyl(heptyl)amino]-2-hydroxy-propoxy]benzofuran-3-one; 4-methylbenzenesulfonic acid CAS Name: 6-[3-[ethyl(heptyl)amino]-2-hydroxypropoxy]-3-benzofuranone; 4-methylbenzenesulfonic acid IUPAC Name: 6-[3-[ethyl(heptyl)amino]-2-hydroxypropoxy]-1-benzofuran-3-one; 4-methylbenzenesulfonic acid Traditional Name: 6-[3-[ethyl(heptyl)amino]-2-hydroxy-propoxy]coumaran-3-one; tosylic acid Formula: C27H39NO7S MolecularWeight: 521.66606

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCN(CC)CC(COC1=CC2=C(C=C1)C(=O)CO2)O.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCN(CC)CC(COC1=CC2=C(C=C1)C(=O)CO2)O.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C20H31NO4.C7H8O3S/c1-3-5-6-7-8-11-21(4-2)13-16(22)14-24-17-9-10-18-19(23)15-25-20(18)12-17;1-6-2-4-7(5-3-6)11(8,9)10/h9-10,12,16,22H,3-8,11,13-15H2,1-2H3;2-5H,1H3,(H,8,9,10)