calcium 2-(3,5-ditert-butyl-4-oxidanyl-phenyl)sulfonylheptanoate

Systemtic Name: calcium 2-(3,5-ditert-butyl-4-oxidanyl-phenyl)sulfonylheptanoate Openeye Name: calcium 2-(3,5-ditert-butyl-4-hydroxy-phenyl)sulfonylheptanoate CAS Name: calcium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylheptanoate IUPAC Name: calcium 2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylheptanoate Traditional Name: calcium 2-(3,5-ditert-butyl-4-hydroxy-phenyl)sulfonylenanthate Formula: C42H66CaO10S2 MolecularWeight: 835.17544

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C21H34O5S.Ca/c2*1-8-9-10-11-17(19(23)24)27(25,26)14-12-15(20(2,3)4)18(22)16(13-14)21(5,6)7;/h2*12-13,17,22H,8-11H2,1-7H3,(H,23,24);/q;;+2/p-2