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

Systemtic Name: 7-[methylsulfonyl-[5-(3-methylsulfonylphenoxy)-4-oxidanyl-pentyl]amino]hept-5-ynoic acid Openeye Name: 7-[[4-hydroxy-5-(3-methylsulfonylphenoxy)pentyl]-methylsulfonyl-amino]hept-5-ynoic acid CAS Name: 7-[[4-hydroxy-5-(3-methylsulfonylphenoxy)pentyl]-methylsulfonylamino]-5-heptynoic acid IUPAC Name: 7-[[4-hydroxy-5-(3-methylsulfonylphenoxy)pentyl]-methylsulfonylamino]hept-5-ynoic acid Traditional Name: 7-[[4-hydroxy-5-(3-mesylphenoxy)pentyl]-mesyl-amino]hept-5-ynoic acid Formula: C20H29NO8S2 MolecularWeight: 475.57616

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29NO8S2/c1-30(25,26)19-11-7-10-18(15-19)29-16-17(22)9-8-14-21(31(2,27)28)13-6-4-3-5-12-20(23)24/h7,10-11,15,17,22H,3,5,8-9,12-14,16H2,1-2H3,(H,23,24)