2-oxidanylpropane-1,2,3-tricarboxylic acid; (9-phenylthioxanthen-9-yl) propanoate

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylic acid; (9-phenylthioxanthen-9-yl) propanoate Openeye Name: citric acid; (9-phenylthioxanthen-9-yl) propanoate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; propanoic acid (9-phenyl-9-thioxanthenyl) ester IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; (9-phenylthioxanthen-9-yl) propanoate Traditional Name: citric acid; propionic acid (9-phenylthioxanthen-9-yl) ester Formula: C28H26O9S MolecularWeight: 538.56564

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1(C2=CC=CC=C2SC3=CC=CC=C31)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCC(=O)OC1(C2=CC=CC=C2SC3=CC=CC=C31)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C22H18O2S.C6H8O7/c1-2-21(23)24-22(16-10-4-3-5-11-16)17-12-6-8-14-19(17)25-20-15-9-7-13-18(20)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-15H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)