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04M

Summary
Name:5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
Synonyms:BPH-1158
Formula:C26 H35 N O7 S
Formal charge:0
Formula weight:505.624 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
OpenEye OEToolkits1.7.25-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
InChIInChI1.03InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)
InChIKeyInChI1.03CMGIINZLEYERNR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
SMILESCACTVS3.370CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
SMILES_CANONICALOpenEye OEToolkits1.7.2CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3
SMILESOpenEye OEToolkits1.7.2CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3

218853

PDB entries from 2024-04-24

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