calcium 1-(3,5-ditert-butyl-4-oxidanyl-phenyl)propane-2-sulfonate

Systemtic Name: calcium 1-(3,5-ditert-butyl-4-oxidanyl-phenyl)propane-2-sulfonate Openeye Name: calcium 1-(3,5-ditert-butyl-4-hydroxy-phenyl)propane-2-sulfonate CAS Name: calcium 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propanesulfonate IUPAC Name: calcium 1-(3,5-ditert-butyl-4-hydroxyphenyl)propane-2-sulfonate Traditional Name: calcium 1-(3,5-ditert-butyl-4-hydroxy-phenyl)propane-2-sulfonate Formula: C34H52CaO8S2-2 MolecularWeight: 692.97988

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Descriptors Computed from Structure

Canonical SMILES:

C[C-](CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)S(=O)(=O)[O-].C[C-](CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

C[C-](CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)S(=O)(=O)[O-].C[C-](CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C17H27O4S.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,19,20,21);/q2*-1;+2/p-2