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

Systemtic Name: (3S)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Formula: C15H21NO5S2 MolecularWeight: 359.46094

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CCCS1)S(=O)(=O)C2=CC=C(C=C2)OC)C(=O)O)C

Isomeric SMILES

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

InChI

InChI=1S/C15H21NO5S2/c1-15(2)13(14(17)18)16(9-4-10-22-15)23(19,20)12-7-5-11(21-3)6-8-12/h5-8,13H,4,9-10H2,1-3H3,(H,17,18)/t13-/m0/s1