(1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate

Systemtic Name: (1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate Openeye Name: (1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) ester IUPAC Name: (1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-propyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) ester Formula: C24H30O3S MolecularWeight: 398.5582

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(CCCC2C1CCC3=CC=CC=C23)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCC1(CCCC2C1CCC3=CC=CC=C23)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C24H30O3S/c1-3-16-24(27-28(25,26)20-13-10-18(2)11-14-20)17-6-9-22-21-8-5-4-7-19(21)12-15-23(22)24/h4-5,7-8,10-11,13-14,22-23H,3,6,9,12,15-17H2,1-2H3