calcium 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfo-benzoate

Systemtic Name: calcium 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfo-benzoate Openeye Name: calcium 3-sulfo-5-(1,2,2-trimethylpropoxycarbonyl)benzoate CAS Name: calcium 3-[3,3-dimethylbutan-2-yloxy(oxo)methyl]-5-sulfobenzoate IUPAC Name: calcium 3-(3,3-dimethylbutan-2-yloxycarbonyl)-5-sulfobenzoate Traditional Name: calcium 3-sulfo-5-(1,2,2-trimethylpropoxycarbonyl)benzoate Formula: C14H17CaO7S+ MolecularWeight: 369.42358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18O7S.Ca/c1-8(14(2,3)4)21-13(17)10-5-9(12(15)16)6-11(7-10)22(18,19)20;/h5-8H,1-4H3,(H,15,16)(H,18,19,20);/q;+2/p-1