5-hexoxy-7-methylsulfonyl-9-oxidanylidene-xanthene-2-carboxylic acid

Systemtic Name: 5-hexoxy-7-methylsulfonyl-9-oxidanylidene-xanthene-2-carboxylic acid Openeye Name: 5-hexoxy-7-methylsulfonyl-9-oxo-xanthene-2-carboxylic acid CAS Name: 5-hexoxy-7-methylsulfonyl-9-oxo-2-xanthenecarboxylic acid IUPAC Name: 5-hexoxy-7-methylsulfonyl-9-oxoxanthene-2-carboxylic acid Traditional Name: 5-hexoxy-9-keto-7-mesyl-xanthene-2-carboxylic acid Formula: C21H22O7S MolecularWeight: 418.46018

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=C2C(=CC(=C1)S(=O)(=O)C)C(=O)C3=C(O2)C=CC(=C3)C(=O)O

Isomeric SMILES

CCCCCCOC1=C2C(=CC(=C1)S(=O)(=O)C)C(=O)C3=C(O2)C=CC(=C3)C(=O)O

InChI

InChI=1S/C21H22O7S/c1-3-4-5-6-9-27-18-12-14(29(2,25)26)11-16-19(22)15-10-13(21(23)24)7-8-17(15)28-20(16)18/h7-8,10-12H,3-6,9H2,1-2H3,(H,23,24)