7-[methylsulfonyl-[[4-(1-oxidanylhexyl)phenyl]methyl]amino]hept-5-ynoic acid

Systemtic Name: 7-[methylsulfonyl-[[4-(1-oxidanylhexyl)phenyl]methyl]amino]hept-5-ynoic acid Openeye Name: 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonyl-amino]hept-5-ynoic acid CAS Name: 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]-5-heptynoic acid IUPAC Name: 7-[[4-(1-hydroxyhexyl)phenyl]methyl-methylsulfonylamino]hept-5-ynoic acid Traditional Name: 7-[[4-(1-hydroxyhexyl)benzyl]-mesyl-amino]hept-5-ynoic acid Formula: C21H31NO5S MolecularWeight: 409.53954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1=CC=C(C=C1)CN(CC#CCCCC(=O)O)S(=O)(=O)C)O

Isomeric SMILES

CCCCCC(C1=CC=C(C=C1)CN(CC#CCCCC(=O)O)S(=O)(=O)C)O

InChI

InChI=1S/C21H31NO5S/c1-3-4-7-10-20(23)19-14-12-18(13-15-19)17-22(28(2,26)27)16-9-6-5-8-11-21(24)25/h12-15,20,23H,3-5,7-8,10-11,16-17H2,1-2H3,(H,24,25)