8-ethanoyl-13-(3-methylsulfonylphenoxy)-12-oxidanyl-tridec-5-ynoic acid

Systemtic Name: 8-ethanoyl-13-(3-methylsulfonylphenoxy)-12-oxidanyl-tridec-5-ynoic acid Openeye Name: 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridec-5-ynoic acid CAS Name: 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)-5-tridecynoic acid IUPAC Name: 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridec-5-ynoic acid Traditional Name: 8-acetyl-12-hydroxy-13-(3-mesylphenoxy)tridec-5-ynoic acid Formula: C22H30O7S MolecularWeight: 438.5344

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(CCCC(COC1=CC(=CC=C1)S(=O)(=O)C)O)CC#CCCCC(=O)O

Isomeric SMILES

CC(=O)C(CCCC(COC1=CC(=CC=C1)S(=O)(=O)C)O)CC#CCCCC(=O)O

InChI

InChI=1S/C22H30O7S/c1-17(23)18(9-5-3-4-6-14-22(25)26)10-7-11-19(24)16-29-20-12-8-13-21(15-20)30(2,27)28/h8,12-13,15,18-19,24H,4,6-7,9-11,14,16H2,1-2H3,(H,25,26)