5-sulfobenzene-1,3-dicarboxylate; tributyl-(phenylmethyl)phosphanium

Systemtic Name: 5-sulfobenzene-1,3-dicarboxylate; tributyl-(phenylmethyl)phosphanium Openeye Name: benzyl(tributyl)phosphonium; 5-sulfobenzene-1,3-dicarboxylate CAS Name: 5-sulfobenzene-1,3-dicarboxylate; tributyl-(phenylmethyl)phosphonium IUPAC Name: benzyl(tributyl)phosphanium; 5-sulfobenzene-1,3-dicarboxylate Traditional Name: benzyl(tributyl)phosphonium; 5-sulfoisophthalate Formula: C46H72O7P2S MolecularWeight: 831.072202

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1.CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1.CCCC[P+](CCCC)(CCCC)CC1=CC=CC=C1.C1=C(C=C(C=C1C(=O)[O-])S(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/2C19H34P.C8H6O7S/c2*1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h2*10-14H,4-9,15-18H2,1-3H3;1-3H,(H,9,10)(H,11,12)(H,13,14,15)/q2*+1;/p-2