3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonyl-thiomorpholine-3-carboxylic acid

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonyl-thiomorpholine-3-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonyl-thiomorpholine-3-carboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonyl-3-thiomorpholinecarboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonylthiomorpholine-3-carboxylic acid Traditional Name: 3-(4-but-2-ynoxyphenyl)-6-(carboxymethyl)-2,2-dimethyl-5-sulfonyl-thiomorpholine-3-carboxylic acid Formula: C19H21NO7S2 MolecularWeight: 439.50254

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)C2(C(SC(C(=S(=O)=O)N2)CC(=O)O)(C)C)C(=O)O

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)C2(C(SC(C(=S(=O)=O)N2)CC(=O)O)(C)C)C(=O)O

InChI

InChI=1S/C19H21NO7S2/c1-4-5-10-27-13-8-6-12(7-9-13)19(17(23)24)18(2,3)28-14(11-15(21)22)16(20-19)29(25)26/h6-9,14,20H,10-11H2,1-3H3,(H,21,22)(H,23,24)