[3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 2,4-bis(chloranyl)-5-methyl-benzenesulfonate

Systemtic Name: [3-[(3S)-3-ethyl-1-methyl-2-oxidanylidene-azepan-3-yl]phenyl] 2,4-bis(chloranyl)-5-methyl-benzenesulfonate Openeye Name: [3-[(3S)-3-ethyl-1-methyl-2-oxo-azepan-3-yl]phenyl] 2,4-dichloro-5-methyl-benzenesulfonate CAS Name: 2,4-dichloro-5-methylbenzenesulfonic acid [3-[(3S)-3-ethyl-1-methyl-2-oxo-3-azepanyl]phenyl] ester IUPAC Name: [3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenyl] 2,4-dichloro-5-methylbenzenesulfonate Traditional Name: 2,4-dichloro-5-methyl-benzenesulfonic acid [3-[(3S)-3-ethyl-2-keto-1-methyl-azepan-3-yl]phenyl] ester Formula: C22H25Cl2NO4S MolecularWeight: 470.4092

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)Cl

Isomeric SMILES

CC[C@]1(CCCCN(C1=O)C)C2=CC(=CC=C2)OS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)Cl

InChI

InChI=1S/C22H25Cl2NO4S/c1-4-22(10-5-6-11-25(3)21(22)26)16-8-7-9-17(13-16)29-30(27,28)20-12-15(2)18(23)14-19(20)24/h7-9,12-14H,4-6,10-11H2,1-3H3/t22-/m0/s1