[phenyl-[2-(4-tetradecoxyphenyl)ethynyl]-$l^{3}-iodanyl] 4-methylbenzenesulfonate

Systemtic Name: [phenyl-[2-(4-tetradecoxyphenyl)ethynyl]-$l^{3}-iodanyl] 4-methylbenzenesulfonate Openeye Name: [phenyl-[2-(4-tetradecoxyphenyl)ethynyl]-$l^{3}-iodanyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [phenyl-[2-(4-tetradecoxyphenyl)ethynyl]-$l^{3}-iodanyl] ester IUPAC Name: [phenyl-[2-(4-tetradecoxyphenyl)ethynyl]-$l^{3}-iodanyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-(4-myristyloxyphenyl)ethynyl-phenyl-iodinanyl] ester Formula: C35H45IO4S MolecularWeight: 688.69887

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCOC1=CC=C(C=C1)C#CI(C2=CC=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCCCCCCCCCCCCCOC1=CC=C(C=C1)C#CI(C2=CC=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C35H45IO4S/c1-3-4-5-6-7-8-9-10-11-12-13-17-30-39-34-24-22-32(23-25-34)28-29-36(33-18-15-14-16-19-33)40-41(37,38)35-26-20-31(2)21-27-35/h14-16,18-27H,3-13,17,30H2,1-2H3