calcium 3,5-bis(hexoxycarbonyl)benzenesulfonic acid

Systemtic Name: calcium 3,5-bis(hexoxycarbonyl)benzenesulfonic acid Openeye Name: calcium 3,5-bis(hexoxycarbonyl)benzenesulfonic acid CAS Name: calcium 3,5-bis[hexoxy(oxo)methyl]benzenesulfonic acid IUPAC Name: calcium 3,5-bis(hexoxycarbonyl)benzenesulfonic acid Traditional Name: calcium 3,5-bis(hexoxycarbonyl)besylic acid Formula: C20H30CaO7S+2 MolecularWeight: 454.591

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCCCCCC.[Ca+2]

Isomeric SMILES

CCCCCCOC(=O)C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)OCCCCCC.[Ca+2]

InChI

InChI=1S/C20H30O7S.Ca/c1-3-5-7-9-11-26-19(21)16-13-17(15-18(14-16)28(23,24)25)20(22)27-12-10-8-6-4-2;/h13-15H,3-12H2,1-2H3,(H,23,24,25);/q;+2