(3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid

Systemtic Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-2,2-dimethyl-4-(4-phenoxyphenyl)sulfonyl-1,4-thiazepane-3-carboxylic acid Formula: C20H23NO5S2 MolecularWeight: 421.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)O)C

Isomeric SMILES

CC1([C@@H](N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=CC=C3)C(=O)O)C

InChI

InChI=1S/C20H23NO5S2/c1-20(2)18(19(22)23)21(13-6-14-27-20)28(24,25)17-11-9-16(10-12-17)26-15-7-4-3-5-8-15/h3-5,7-12,18H,6,13-14H2,1-2H3,(H,22,23)/t18-/m0/s1