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

Systemtic Name: (1-butyl-10a-methyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate Openeye Name: (1-butyl-10a-methyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1-butyl-10a-methyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) ester IUPAC Name: (1-butyl-10a-methyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid (1-butyl-10a-methyl-2,3,4,4a,9,10-hexahydrophenanthren-1-yl) ester Formula: C26H34O3S MolecularWeight: 426.61136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1(CCCC2C1(CCC3=CC=CC=C23)C)OS(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCCCC1(CCCC2C1(CCC3=CC=CC=C23)C)OS(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C26H34O3S/c1-4-5-17-26(29-30(27,28)22-14-12-20(2)13-15-22)18-8-11-24-23-10-7-6-9-21(23)16-19-25(24,26)3/h6-7,9-10,12-15,24H,4-5,8,11,16-19H2,1-3H3