3-phenylpropyl 2-(5-bromanyl-2-phenylmethoxy-phenyl)-4-methyl-benzenesulfonate

Systemtic Name: 3-phenylpropyl 2-(5-bromanyl-2-phenylmethoxy-phenyl)-4-methyl-benzenesulfonate Openeye Name: 3-phenylpropyl 2-(2-benzyloxy-5-bromo-phenyl)-4-methyl-benzenesulfonate CAS Name: 2-(5-bromo-2-phenylmethoxyphenyl)-4-methylbenzenesulfonic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-(5-bromo-2-phenylmethoxyphenyl)-4-methylbenzenesulfonate Traditional Name: 2-(2-benzoxy-5-bromo-phenyl)-4-methyl-benzenesulfonic acid 3-phenylpropyl ester Formula: C29H27BrO4S MolecularWeight: 551.49128

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)OCCCC2=CC=CC=C2)C3=C(C=CC(=C3)Br)OCC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)OCCCC2=CC=CC=C2)C3=C(C=CC(=C3)Br)OCC4=CC=CC=C4

InChI

InChI=1S/C29H27BrO4S/c1-22-14-17-29(35(31,32)34-18-8-13-23-9-4-2-5-10-23)27(19-22)26-20-25(30)15-16-28(26)33-21-24-11-6-3-7-12-24/h2-7,9-12,14-17,19-20H,8,13,18,21H2,1H3