calcium 2-methyl-4-propan-2-yl-benzenesulfonate

Systemtic Name: calcium 2-methyl-4-propan-2-yl-benzenesulfonate Openeye Name: calcium 4-isopropyl-2-methyl-benzenesulfonate CAS Name: calcium 2-methyl-4-propan-2-ylbenzenesulfonate IUPAC Name: calcium 2-methyl-4-propan-2-ylbenzenesulfonate Traditional Name: calcium 4-isopropyl-2-methyl-besylate Formula: C20H26CaO6S2 MolecularWeight: 466.62484

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C10H14O3S.Ca/c2*1-7(2)9-4-5-10(8(3)6-9)14(11,12)13;/h2*4-7H,1-3H3,(H,11,12,13);/q;;+2/p-2