5-dodecyl-7-methylsulfanyl-9-oxidanylidene-xanthene-2-carboxylic acid

Systemtic Name: 5-dodecyl-7-methylsulfanyl-9-oxidanylidene-xanthene-2-carboxylic acid Openeye Name: 5-dodecyl-7-methylsulfanyl-9-oxo-xanthene-2-carboxylic acid CAS Name: 5-dodecyl-7-(methylthio)-9-oxo-2-xanthenecarboxylic acid IUPAC Name: 5-dodecyl-7-methylsulfanyl-9-oxoxanthene-2-carboxylic acid Traditional Name: 9-keto-5-lauryl-7-(methylthio)xanthene-2-carboxylic acid Formula: C27H34O4S MolecularWeight: 454.62146

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=C2C(=CC(=C1)SC)C(=O)C3=C(O2)C=CC(=C3)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCC1=C2C(=CC(=C1)SC)C(=O)C3=C(O2)C=CC(=C3)C(=O)O

InChI

InChI=1S/C27H34O4S/c1-3-4-5-6-7-8-9-10-11-12-13-19-16-21(32-2)18-23-25(28)22-17-20(27(29)30)14-15-24(22)31-26(19)23/h14-18H,3-13H2,1-2H3,(H,29,30)