[3-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [3-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [3-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [3-(trifluoromethyl)phenyl]methyl ester IUPAC Name: [3-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [3-(trifluoromethyl)benzyl] ester Formula: C21H21ClF3NO4S MolecularWeight: 475.90895

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC(=CC=C3)C(F)(F)F)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC(=CC=C3)C(F)(F)F)Cl

InChI

InChI=1S/C21H21ClF3NO4S/c22-18-9-8-16(13-19(18)31(28,29)26-10-3-1-2-4-11-26)20(27)30-14-15-6-5-7-17(12-15)21(23,24)25/h5-9,12-13H,1-4,10-11,14H2