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

Systemtic Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Openeye Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid CAS Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid IUPAC Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Traditional Name: (3S)-4-(4-butoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxylic acid Formula: C18H27NO5S2 MolecularWeight: 401.54068

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC(C2C(=O)O)(C)C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CCCSC([C@@H]2C(=O)O)(C)C

InChI

InChI=1S/C18H27NO5S2/c1-4-5-12-24-14-7-9-15(10-8-14)26(22,23)19-11-6-13-25-18(2,3)16(19)17(20)21/h7-10,16H,4-6,11-13H2,1-3H3,(H,20,21)/t16-/m0/s1