[4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] ester IUPAC Name: [4-(1,3-dithiolan-2-yl)-2-methoxyphenyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [4-(1,3-dithiolan-2-yl)-2-methoxy-phenyl] ester Formula: C23H26ClNO5S3 MolecularWeight: 528.10424

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

COC1=C(C=CC(=C1)C2SCCS2)OC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C23H26ClNO5S3/c1-29-20-14-17(23-31-12-13-32-23)7-9-19(20)30-22(26)16-6-8-18(24)21(15-16)33(27,28)25-10-4-2-3-5-11-25/h6-9,14-15,23H,2-5,10-13H2,1H3