calcium 4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate

Systemtic Name: calcium 4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate Openeye Name: calcium 4-(1-ethyl-2,4,6-trimethyl-heptyl)benzenesulfonate CAS Name: calcium 4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate IUPAC Name: calcium 4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate Traditional Name: calcium 4-(1-ethyl-2,4,6-trimethyl-heptyl)besylate Formula: C36H58CaO6S2 MolecularWeight: 691.05012

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]

Isomeric SMILES

CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]

InChI

InChI=1S/2C18H30O3S.Ca/c2*1-6-18(15(5)12-14(4)11-13(2)3)16-7-9-17(10-8-16)22(19,20)21;/h2*7-10,13-15,18H,6,11-12H2,1-5H3,(H,19,20,21);/q;;+2/p-2