calcium 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptanoate

Systemtic Name: calcium 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptanoate Openeye Name: calcium 2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptanoate CAS Name: calcium 2-[(3,5-ditert-butylphenyl)thio]-2-methylheptanoate IUPAC Name: calcium 2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoate Traditional Name: calcium 2-[(3,5-ditert-butylphenyl)thio]-2-methyl-enanthate Formula: C22H35CaO2S+ MolecularWeight: 403.6551

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2]

Isomeric SMILES

CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2]

InChI

InChI=1S/C22H36O2S.Ca/c1-9-10-11-12-22(8,19(23)24)25-18-14-16(20(2,3)4)13-17(15-18)21(5,6)7;/h13-15H,9-12H2,1-8H3,(H,23,24);/q;+2/p-1