calcium 3,5-bis(heptoxycarbonyl)benzenesulfonic acid

Systemtic Name: calcium 3,5-bis(heptoxycarbonyl)benzenesulfonic acid Openeye Name: calcium 3,5-bis(heptoxycarbonyl)benzenesulfonic acid CAS Name: calcium 3,5-bis[heptoxy(oxo)methyl]benzenesulfonic acid IUPAC Name: calcium 3,5-bis(heptoxycarbonyl)benzenesulfonic acid Traditional Name: calcium 3,5-bis(heptoxycarbonyl)besylic acid Formula: C22H34CaO7S+2 MolecularWeight: 482.64416

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCCCCCCC.[Ca+2]

Isomeric SMILES

CCCCCCCOC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCCCCCCC.[Ca+2]

InChI

InChI=1S/C22H34O7S.Ca/c1-3-5-7-9-11-13-28-21(23)18-15-19(17-20(16-18)30(25,26)27)22(24)29-14-12-10-8-6-4-2;/h15-17H,3-14H2,1-2H3,(H,25,26,27);/q;+2