1,2-dimethyl-4-phenoxy-benzene; 1-prop-2-ynyl-4-(sulfonylmethyl)piperidine-4-carboxylic acid

Systemtic Name: 1,2-dimethyl-4-phenoxy-benzene; 1-prop-2-ynyl-4-(sulfonylmethyl)piperidine-4-carboxylic acid Openeye Name: 1,2-dimethyl-4-phenoxy-benzene; 1-prop-2-ynyl-4-(sulfonylmethyl)piperidine-4-carboxylic acid CAS Name: 1,2-dimethyl-4-phenoxybenzene; 1-prop-2-ynyl-4-(sulfonylmethyl)-4-piperidinecarboxylic acid IUPAC Name: 1,2-dimethyl-4-phenoxybenzene; 1-prop-2-ynyl-4-(sulfonylmethyl)piperidine-4-carboxylic acid Traditional Name: 1,2-dimethyl-4-phenoxy-benzene; 1-propargyl-4-(sulfonylmethyl)isonipecotic acid Formula: C24H27NO5S MolecularWeight: 441.53988

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OC2=CC=CC=C2)C.C#CCN1CCC(CC1)(C=S(=O)=O)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)OC2=CC=CC=C2)C.C#CCN1CCC(CC1)(C=S(=O)=O)C(=O)O

InChI

InChI=1S/C14H14O.C10H13NO4S/c1-11-8-9-14(10-12(11)2)15-13-6-4-3-5-7-13;1-2-5-11-6-3-10(4-7-11,9(12)13)8-16(14)15/h3-10H,1-2H3;1,8H,3-7H2,(H,12,13)