sodium 4,5-dibutyl-2-sulfo-benzene-1,3-dicarboxylate

Systemtic Name: sodium 4,5-dibutyl-2-sulfo-benzene-1,3-dicarboxylate Openeye Name: sodium 4,5-dibutyl-2-sulfo-benzene-1,3-dicarboxylate CAS Name: sodium 4,5-dibutyl-2-sulfobenzene-1,3-dicarboxylate IUPAC Name: sodium 4,5-dibutyl-2-sulfobenzene-1,3-dicarboxylate Traditional Name: sodium 4,5-dibutyl-2-sulfo-isophthalate Formula: C16H20NaO7S- MolecularWeight: 379.38057

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C(=C1)C(=O)[O-])S(=O)(=O)O)C(=O)[O-])CCCC.[Na+]

Isomeric SMILES

CCCCC1=C(C(=C(C(=C1)C(=O)[O-])S(=O)(=O)O)C(=O)[O-])CCCC.[Na+]

InChI

InChI=1S/C16H22O7S.Na/c1-3-5-7-10-9-12(15(17)18)14(24(21,22)23)13(16(19)20)11(10)8-6-4-2;/h9H,3-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,22,23);/q;+1/p-2