7-[[5-(3-ethylphenoxy)-4-oxidanyl-pentyl]-methylsulfonyl-amino]hept-5-ynoic acid

Systemtic Name: 7-[[5-(3-ethylphenoxy)-4-oxidanyl-pentyl]-methylsulfonyl-amino]hept-5-ynoic acid Openeye Name: 7-[[5-(3-ethylphenoxy)-4-hydroxy-pentyl]-methylsulfonyl-amino]hept-5-ynoic acid CAS Name: 7-[[5-(3-ethylphenoxy)-4-hydroxypentyl]-methylsulfonylamino]-5-heptynoic acid IUPAC Name: 7-[[5-(3-ethylphenoxy)-4-hydroxypentyl]-methylsulfonylamino]hept-5-ynoic acid Traditional Name: 7-[[5-(3-ethylphenoxy)-4-hydroxy-pentyl]-mesyl-amino]hept-5-ynoic acid Formula: C21H31NO6S MolecularWeight: 425.53894

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CCCN(CC#CCCCC(=O)O)S(=O)(=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OCC(CCCN(CC#CCCCC(=O)O)S(=O)(=O)C)O

InChI

InChI=1S/C21H31NO6S/c1-3-18-10-8-12-20(16-18)28-17-19(23)11-9-15-22(29(2,26)27)14-7-5-4-6-13-21(24)25/h8,10,12,16,19,23H,3-4,6,9,11,13-15,17H2,1-2H3,(H,24,25)