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

Systemtic Name: (1-butyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate Openeye Name: (1-butyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1-butyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) ester IUPAC Name: (1-butyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-butyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthren-1-yl) ester Formula: C25H32O3S MolecularWeight: 412.58478

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CCCC2C1CCC3=CC=CC=C23)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCCC1(CCCC2C1CCC3=CC=CC=C23)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

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