(10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate

Systemtic Name: (10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate Openeye Name: (10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) ester IUPAC Name: (10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (10a-methyl-1-propyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) ester Formula: C25H32O3S MolecularWeight: 412.58478

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1(CCCC2C1(CCC3=CC=CC=C23)C)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCC1(CCCC2C1(CCC3=CC=CC=C23)C)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C25H32O3S/c1-4-16-25(28-29(26,27)21-13-11-19(2)12-14-21)17-7-10-23-22-9-6-5-8-20(22)15-18-24(23,25)3/h5-6,8-9,11-14,23H,4,7,10,15-18H2,1-3H3