[3-(3-bromanyl-2-methyl-phenoxy)phenyl] pentane-1-sulfonate

Systemtic Name: [3-(3-bromanyl-2-methyl-phenoxy)phenyl] pentane-1-sulfonate Openeye Name: [3-(3-bromo-2-methyl-phenoxy)phenyl] pentane-1-sulfonate CAS Name: 1-pentanesulfonic acid IUPAC Name: [3-(3-bromo-2-methylphenoxy)phenyl] pentane-1-sulfonate Traditional Name: pentane-1-sulfonic acid [3-(3-bromo-2-methyl-phenoxy)phenyl] ester Formula: C18H21BrO4S MolecularWeight: 413.32594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=C(C(=CC=C2)Br)C

Isomeric SMILES

CCCCCS(=O)(=O)OC1=CC=CC(=C1)OC2=C(C(=CC=C2)Br)C

InChI

InChI=1S/C18H21BrO4S/c1-3-4-5-12-24(20,21)23-16-9-6-8-15(13-16)22-18-11-7-10-17(19)14(18)2/h6-11,13H,3-5,12H2,1-2H3