calcium; butane; 5-sulfobenzene-1,3-dicarboxylate

Systemtic Name: calcium; butane; 5-sulfobenzene-1,3-dicarboxylate Openeye Name: calcium; butane; 5-sulfobenzene-1,3-dicarboxylate CAS Name: calcium; butane; 5-sulfobenzene-1,3-dicarboxylate IUPAC Name: calcium; butane; 5-sulfobenzene-1,3-dicarboxylate Traditional Name: calcium; n-butane; 5-sulfoisophthalate Formula: C12H14CaO7S MolecularWeight: 342.37836

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Descriptors Computed from Structure

Canonical SMILES:

CCCC.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

Isomeric SMILES

CCCC.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)O)C(=O)[O-].[Ca+2]

InChI

InChI=1S/C8H6O7S.C4H10.Ca/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;1-3-4-2;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);3-4H2,1-2H3;/q;;+2/p-2