6-octyl-2,5-bis(oxidanylidene)-7-propan-2-yl-3,4-dihydro-1-benzoxepine-9-sulfonic acid

Systemtic Name: 6-octyl-2,5-bis(oxidanylidene)-7-propan-2-yl-3,4-dihydro-1-benzoxepine-9-sulfonic acid Openeye Name: 7-isopropyl-6-octyl-2,5-dioxo-3,4-dihydro-1-benzoxepine-9-sulfonic acid CAS Name: 6-octyl-2,5-dioxo-7-propan-2-yl-3,4-dihydro-1-benzoxepin-9-sulfonic acid IUPAC Name: 6-octyl-2,5-dioxo-7-propan-2-yl-3,4-dihydro-1-benzoxepine-9-sulfonic acid Traditional Name: 7-isopropyl-2,5-diketo-6-octyl-3,4-dihydro-1-benzoxepin-9-sulfonic acid Formula: C21H30O6S MolecularWeight: 410.5243

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=C2C(=O)CCC(=O)OC2=C(C=C1C(C)C)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCC1=C2C(=O)CCC(=O)OC2=C(C=C1C(C)C)S(=O)(=O)O

InChI

InChI=1S/C21H30O6S/c1-4-5-6-7-8-9-10-15-16(14(2)3)13-18(28(24,25)26)21-20(15)17(22)11-12-19(23)27-21/h13-14H,4-12H2,1-3H3,(H,24,25,26)