4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carboxylic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carboxylic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carboxylic acid CAS Name: 4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethyl-3-thiomorpholinecarboxylic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid Traditional Name: 4-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonyl-2,2-dimethyl-thiomorpholine-3-carboxylic acid Formula: C20H21NO6S2 MolecularWeight: 435.51384

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)C3=CC4=C(C=C3)OCO4)C(=O)O)C

Isomeric SMILES

CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)C3=CC4=C(C=C3)OCO4)C(=O)O)C

InChI

InChI=1S/C20H21NO6S2/c1-20(2)18(19(22)23)21(9-10-28-20)29(24,25)15-6-3-13(4-7-15)14-5-8-16-17(11-14)27-12-26-16/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,23)