2CN

5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid

Created:2010-08-10
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of 2CN

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Chemical Component Summary

Name5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
Systematic Name (OpenEye OEToolkits)5-bromo-2-[(3-octoxyphenyl)methylsulfanyl]benzoic acid
FormulaC22 H27 Br O3 S
Molecular Weight451.417
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O)O
SMILESCACTVS3.370CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1
SMILESOpenEye OEToolkits1.7.0CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br
Canonical SMILESCACTVS3.370 CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1
Canonical SMILESOpenEye OEToolkits1.7.0 CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br
InChIInChI1.03 InChI=1S/C22H27BrO3S/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-21-12-11-18(23)15-20(21)22(24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,24,25)
InChIKeyInChI1.03 DMCLNIZKWQGPTM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 56928042