3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonyl-cyclohexane-1-carboxylic acid

Systemtic Name: 3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonyl-cyclohexane-1-carboxylic acid Openeye Name: 3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonyl-cyclohexanecarboxylic acid CAS Name: 3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonyl-1-cyclohexanecarboxylic acid IUPAC Name: 3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonylcyclohexane-1-carboxylic acid Traditional Name: 3-(4-but-2-ynoxyphenyl)-1-(methylamino)-2-sulfonyl-cyclohexanecarboxylic acid Formula: C18H21NO5S MolecularWeight: 363.42804

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)C2CCCC(C2=S(=O)=O)(C(=O)O)NC

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)C2CCCC(C2=S(=O)=O)(C(=O)O)NC

InChI

InChI=1S/C18H21NO5S/c1-3-4-12-24-14-9-7-13(8-10-14)15-6-5-11-18(19-2,17(20)21)16(15)25(22)23/h7-10,15,19H,5-6,11-12H2,1-2H3,(H,20,21)